WebMO Job Summary

Overview

Quantity	Value
Route	#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solvent=Water)
Stoichiometry	C₂HCl₃O₂
Symmetry	C1
Basis	6-31G(d)
RHF Energy	-1604.46922464 Hartree
MP2 Energy	-1605.4806335813 Hartree
Dipole Moment	2.3513 Debye
Server	batch (360087)
CPU time	16.7 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	1.5120741	0.05043736290
b	1.3986801	0.04665494620
c	1.2660376	0.04223046865

Partial Charges

Atom	Symbol	Charge
1	C	-0.385968
2	C	0.841832
3	O	-0.544321
4	O	-0.681098
5	H	0.515797
6	Cl	0.081375
7	Cl	0.081390
8	Cl	0.090994

Molecular Orbitals

Display Range		- / 119
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-104.86587 Hartree
2	-	2	-104.86587 Hartree
3	-	2	-104.86206 Hartree
4	-	2	-20.65385 Hartree
5	-	2	-20.60375 Hartree
6	-	2	-11.45828 Hartree
7	-	2	-11.44656 Hartree
8	-	2	-10.59985 Hartree
9	-	2	-10.59983 Hartree
10	-	2	-10.59615 Hartree
11	-	2	-8.06922 Hartree
12	-	2	-8.06921 Hartree
13	-	2	-8.06556 Hartree
14	-	2	-8.06533 Hartree
15	-	2	-8.06533 Hartree
16	-	2	-8.06526 Hartree
17	-	2	-8.06526 Hartree
18	-	2	-8.06168 Hartree
19	-	2	-8.06161 Hartree
20	-	2	-1.50097 Hartree
21	-	2	-1.40080 Hartree
22	-	2	-1.26459 Hartree
23	-	2	-1.12930 Hartree
24	-	2	-1.12680 Hartree
25	-	2	-0.96821 Hartree
26	-	2	-0.82009 Hartree
27	-	2	-0.74000 Hartree
28	-	2	-0.72754 Hartree
29	-	2	-0.68208 Hartree
30	-	2	-0.63586 Hartree
31	-	2	-0.62919 Hartree
32	-	2	-0.62469 Hartree
33	-	2	-0.53424 Hartree
34	-	2	-0.51820 Hartree
35	-	2	-0.50757 Hartree
36	-	2	-0.50706 Hartree
37	-	2	-0.47622 Hartree
38	-	2	-0.47581 Hartree
39	-	2	-0.46352 Hartree
40	-	2	-0.46038 Hartree
41	-	0	0.10652 Hartree
42	-	0	0.11620 Hartree
43	-	0	0.16312 Hartree
44	-	0	0.22302 Hartree
45	-	0	0.22460 Hartree
46	-	0	0.32263 Hartree
47	-	0	0.42375 Hartree
48	-	0	0.46171 Hartree
49	-	0	0.46720 Hartree
50	-	0	0.52183 Hartree
51	-	0	0.53985 Hartree
52	-	0	0.58886 Hartree
53	-	0	0.59368 Hartree
54	-	0	0.60886 Hartree
55	-	0	0.62586 Hartree
56	-	0	0.64770 Hartree
57	-	0	0.66000 Hartree
58	-	0	0.68027 Hartree
59	-	0	0.68374 Hartree
60	-	0	0.68739 Hartree
61	-	0	0.75384 Hartree
62	-	0	0.77527 Hartree
63	-	0	0.78456 Hartree
64	-	0	0.82135 Hartree
65	-	0	0.82305 Hartree
66	-	0	0.88733 Hartree
67	-	0	0.95069 Hartree
68	-	0	1.02049 Hartree
69	-	0	1.04729 Hartree
70	-	0	1.05425 Hartree
71	-	0	1.10296 Hartree
72	-	0	1.10441 Hartree
73	-	0	1.12075 Hartree
74	-	0	1.12145 Hartree
75	-	0	1.12945 Hartree
76	-	0	1.15700 Hartree
77	-	0	1.16400 Hartree
78	-	0	1.17991 Hartree
79	-	0	1.19641 Hartree
80	-	0	1.23794 Hartree
81	-	0	1.28168 Hartree
82	-	0	1.29649 Hartree
83	-	0	1.31402 Hartree
84	-	0	1.34481 Hartree
85	-	0	1.36743 Hartree
86	-	0	1.38967 Hartree
87	-	0	1.41779 Hartree
88	-	0	1.49559 Hartree
89	-	0	1.56606 Hartree
90	-	0	1.63883 Hartree
91	-	0	1.67179 Hartree
92	-	0	1.76172 Hartree
93	-	0	1.78614 Hartree
94	-	0	1.92185 Hartree
95	-	0	1.97710 Hartree
96	-	0	1.99318 Hartree
97	-	0	2.05618 Hartree
98	-	0	2.06018 Hartree
99	-	0	2.08831 Hartree
100	-	0	2.19718 Hartree
101	-	0	2.24135 Hartree
102	-	0	2.30854 Hartree
103	-	0	2.40379 Hartree
104	-	0	2.41981 Hartree
105	-	0	2.61725 Hartree
106	-	0	2.68363 Hartree
107	-	0	2.76248 Hartree
108	-	0	2.95529 Hartree
109	-	0	3.04983 Hartree
110	-	0	3.12331 Hartree
111	-	0	3.28376 Hartree
112	-	0	3.40069 Hartree
113	-	0	4.20363 Hartree
114	-	0	4.36599 Hartree
115	-	0	4.58655 Hartree
116	-	0	4.69219 Hartree
117	-	0	4.69816 Hartree
118	-	0	4.72067 Hartree
119	-	0	4.82378 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.22829
2	C	0.97411
3	O	-0.67911
4	O	-0.77664
5	H	0.55486
6	Cl	0.04917
7	Cl	0.04918
8	Cl	0.05672

Natural Atomic Orbitals

Display Range		- / 119
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999163197	-11.370200796 Hartree
2	C1 Val(2S)	1.123569137	-0.550055366 Hartree
3	C1 Ryd(3S)	0.001540958	1.412322246 Hartree
4	C1 Ryd(4S)	0.000083808	4.456316777 Hartree
5	C1 Val(2p)	1.090924798	-0.277550550 Hartree
6	C1 Ryd(3p)	0.009512823	0.857956667 Hartree
7	C1 Val(2p)	0.989198075	-0.283223805 Hartree
8	C1 Ryd(3p)	0.009984380	0.973301242 Hartree
9	C1 Val(2p)	0.979383165	-0.288914260 Hartree
10	C1 Ryd(3p)	0.007496851	0.931095844 Hartree
11	C1 Ryd(3d)	0.003423670	2.358992361 Hartree
12	C1 Ryd(3d)	0.001732075	1.964701049 Hartree
13	C1 Ryd(3d)	0.005387036	2.172787738 Hartree
14	C1 Ryd(3d)	0.002550891	2.265079488 Hartree
15	C1 Ryd(3d)	0.004339939	2.218565953 Hartree
16	C2 Cor(1S)	1.999226468	-11.320728485 Hartree
17	C2 Val(2S)	0.755638587	-0.168568864 Hartree
18	C2 Ryd(3S)	0.007559296	1.155451638 Hartree
19	C2 Ryd(4S)	0.000581745	3.922451135 Hartree
20	C2 Val(2p)	0.851624572	-0.051723058 Hartree
21	C2 Ryd(3p)	0.005908381	0.870866877 Hartree
22	C2 Val(2p)	0.702626079	0.069926736 Hartree
23	C2 Ryd(3p)	0.025145179	0.887966946 Hartree
24	C2 Val(2p)	0.659104286	-0.060444988 Hartree
25	C2 Ryd(3p)	0.004142873	0.756743996 Hartree
26	C2 Ryd(3d)	0.005168574	2.836542420 Hartree
27	C2 Ryd(3d)	0.000947070	2.155758244 Hartree
28	C2 Ryd(3d)	0.003826583	2.509337500 Hartree
29	C2 Ryd(3d)	0.003442466	2.844405938 Hartree
30	C2 Ryd(3d)	0.000944856	2.581288224 Hartree
31	O3 Cor(1S)	1.999754454	-20.326772487 Hartree
32	O3 Val(2S)	1.700496096	-1.186703907 Hartree
33	O3 Ryd(3S)	0.000756597	2.085993586 Hartree
34	O3 Ryd(4S)	0.000132897	3.747449575 Hartree
35	O3 Val(2p)	1.853760286	-0.473358933 Hartree
36	O3 Ryd(3p)	0.002484929	1.424444475 Hartree
37	O3 Val(2p)	1.617452196	-0.469205899 Hartree
38	O3 Ryd(3p)	0.000540172	1.611036276 Hartree
39	O3 Val(2p)	1.480948986	-0.354043112 Hartree
40	O3 Ryd(3p)	0.000561865	1.289122458 Hartree
41	O3 Ryd(3d)	0.006283030	2.347411801 Hartree
42	O3 Ryd(3d)	0.000683876	2.063080502 Hartree
43	O3 Ryd(3d)	0.007002853	2.124747602 Hartree
44	O3 Ryd(3d)	0.006416113	2.533629902 Hartree
45	O3 Ryd(3d)	0.001833387	2.274479946 Hartree
46	O4 Cor(1S)	1.999741633	-20.443550219 Hartree
47	O4 Val(2S)	1.681293312	-1.216565326 Hartree
48	O4 Ryd(3S)	0.001136046	1.818117896 Hartree
49	O4 Ryd(4S)	0.000083038	4.029483764 Hartree
50	O4 Val(2p)	1.508495457	-0.439130053 Hartree
51	O4 Ryd(3p)	0.001467178	1.493107302 Hartree
52	O4 Val(2p)	1.718953242	-0.524835899 Hartree
53	O4 Ryd(3p)	0.001489818	1.348757200 Hartree
54	O4 Val(2p)	1.854733916	-0.534027591 Hartree
55	O4 Ryd(3p)	0.001154605	1.206609184 Hartree
56	O4 Ryd(3d)	0.002626934	2.855777084 Hartree
57	O4 Ryd(3d)	0.000042810	2.067422266 Hartree
58	O4 Ryd(3d)	0.002739131	2.166156504 Hartree
59	O4 Ryd(3d)	0.001537619	2.514087622 Hartree
60	O4 Ryd(3d)	0.001144033	2.582528507 Hartree
61	H5 Val(1S)	0.443663978	0.297240062 Hartree
62	H5 Ryd(2S)	0.001476009	0.741979919 Hartree
63	Cl6 Cor(1S)	1.999999895	-103.350142433 Hartree
64	Cl6 Cor(2S)	1.999725365	-11.771126294 Hartree
65	Cl6 Val(3S)	1.840507826	-1.275017099 Hartree
66	Cl6 Ryd(4S)	0.005330570	0.687908716 Hartree
67	Cl6 Ryd(5S)	0.000024401	4.645473671 Hartree
68	Cl6 Cor(2p)	1.999988236	-8.060804754 Hartree
69	Cl6 Val(3p)	1.944121033	-0.487253422 Hartree
70	Cl6 Ryd(4p)	0.002534547	0.664095514 Hartree
71	Cl6 Cor(2p)	1.999960430	-8.061169866 Hartree
72	Cl6 Val(3p)	1.719986391	-0.436799436 Hartree
73	Cl6 Ryd(4p)	0.003649753	0.646155657 Hartree
74	Cl6 Cor(2p)	1.999924043	-8.061626917 Hartree
75	Cl6 Val(3p)	1.419886099	-0.368232546 Hartree
76	Cl6 Ryd(4p)	0.004644306	0.621569614 Hartree
77	Cl6 Ryd(3d)	0.000599950	1.164066891 Hartree
78	Cl6 Ryd(3d)	0.000938964	1.224153356 Hartree
79	Cl6 Ryd(3d)	0.005486051	1.325095812 Hartree
80	Cl6 Ryd(3d)	0.000718836	1.181557299 Hartree
81	Cl6 Ryd(3d)	0.002807504	1.319720250 Hartree
82	Cl7 Cor(1S)	1.999999895	-103.350148379 Hartree
83	Cl7 Cor(2S)	1.999725356	-11.771121133 Hartree
84	Cl7 Val(3S)	1.840503208	-1.275015582 Hartree
85	Cl7 Ryd(4S)	0.005330984	0.687893577 Hartree
86	Cl7 Ryd(5S)	0.000024400	4.645469410 Hartree
87	Cl7 Cor(2p)	1.999988229	-8.060806455 Hartree
88	Cl7 Val(3p)	1.944061329	-0.487240464 Hartree
89	Cl7 Ryd(4p)	0.002534644	0.664093204 Hartree
90	Cl7 Cor(2p)	1.999960394	-8.061171925 Hartree
91	Cl7 Val(3p)	1.719707539	-0.436736498 Hartree
92	Cl7 Ryd(4p)	0.003650739	0.646134939 Hartree
93	Cl7 Cor(2p)	1.999924081	-8.061627977 Hartree
94	Cl7 Val(3p)	1.420218979	-0.368307918 Hartree
95	Cl7 Ryd(4p)	0.004643755	0.621577913 Hartree
96	Cl7 Ryd(3d)	0.000601041	1.164127562 Hartree
97	Cl7 Ryd(3d)	0.000939446	1.224134952 Hartree
98	Cl7 Ryd(3d)	0.005488507	1.325100819 Hartree
99	Cl7 Ryd(3d)	0.000720024	1.181610275 Hartree
100	Cl7 Ryd(3d)	0.002802353	1.319611207 Hartree
101	Cl8 Cor(1S)	1.999999893	-103.343323512 Hartree
102	Cl8 Cor(2S)	1.999714863	-11.766366541 Hartree
103	Cl8 Val(3S)	1.833203506	-1.268209905 Hartree
104	Cl8 Ryd(4S)	0.005762526	0.710712616 Hartree
105	Cl8 Ryd(5S)	0.000023786	4.655129557 Hartree
106	Cl8 Cor(2p)	1.999952236	-8.057356503 Hartree
107	Cl8 Val(3p)	1.659479050	-0.418224282 Hartree
108	Cl8 Ryd(4p)	0.003088830	0.670432267 Hartree
109	Cl8 Cor(2p)	1.999926559	-8.057653851 Hartree
110	Cl8 Val(3p)	1.465737791	-0.374602527 Hartree
111	Cl8 Ryd(4p)	0.004825711	0.620914294 Hartree
112	Cl8 Cor(2p)	1.999989952	-8.056950583 Hartree
113	Cl8 Val(3p)	1.957439458	-0.487586784 Hartree
114	Cl8 Ryd(4p)	0.003510636	0.652938185 Hartree
115	Cl8 Ryd(3d)	0.006145821	1.385488530 Hartree
116	Cl8 Ryd(3d)	0.000327890	1.173809735 Hartree
117	Cl8 Ryd(3d)	0.000614803	1.194465564 Hartree
118	Cl8 Ryd(3d)	0.001220749	1.269917960 Hartree
119	Cl8 Ryd(3d)	0.002312522	1.208614480 Hartree

Natural Hybrid Orbitals

Display Range		- / 119
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(30.42%)p2.28(69.43%)d0.00(0.15%)	1.134610655	-0.303287897 Hartree
2	BD(1)C2(C1) 2s(34.36%)p1.91(65.48%)d0.00(0.17%)	0.953398399	-0.169045824 Hartree
3	BD(1)C1(Cl6) 1s(22.94%)p3.35(76.74%)d0.01(0.32%)	1.018856714	-0.354247711 Hartree
4	BD(1)Cl6(C1) 6s(16.20%)p5.13(83.05%)d0.05(0.75%)	1.028318591	-0.339337959 Hartree
5	BD(1)C1(Cl7) 1s(22.94%)p3.35(76.74%)d0.01(0.32%)	1.018865040	-0.354255936 Hartree
6	BD(1)Cl7(C1) 7s(16.20%)p5.13(83.05%)d0.05(0.75%)	1.028311002	-0.339335081 Hartree
7	BD(1)C1(Cl8) 1s(23.71%)p3.20(75.97%)d0.01(0.32%)	1.019551194	-0.354293369 Hartree
8	BD(1)Cl8(C1) 8s(16.86%)p4.89(82.39%)d0.04(0.74%)	1.023023150	-0.334342987 Hartree
9	BD(1)C2(O3) 2s(35.66%)p1.80(64.16%)d0.01(0.18%)	0.687949459	0.078561897 Hartree
10	BD(1)O3(C2) 3s(42.46%)p1.34(57.05%)d0.01(0.50%)	1.329215267	-0.667186656 Hartree
11	BD(2)C2(O3) 2s(0.00%)p1.00(99.64%)d0.00(0.36%)	0.659981148	-0.055596993 Hartree
12	BD(2)O3(C2) 3s(0.00%)p1.00(99.50%)d0.01(0.50%)	1.488583448	-0.358811980 Hartree
13	BD(1)C2(O4) 2s(29.73%)p2.35(69.87%)d0.01(0.40%)	0.675820436	0.000123195 Hartree
14	BD(1)O4(C2) 4s(34.63%)p1.88(65.26%)d0.00(0.11%)	1.388967325	-0.661938560 Hartree
15	BD(1)O4(H5) 4s(22.56%)p3.43(77.30%)d0.01(0.15%)	1.548751029	-0.631027636 Hartree
16	BD(1)H5(O4) 5s(100.00%)	0.443647174	0.302007384 Hartree
17	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999167513	-11.370073597 Hartree
18	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999229713	-11.321145184 Hartree
19	CR(1)O3 s(100.00%)p0.00(0.00%)	1.999752038	-20.328492622 Hartree
20	CR(1)O4 s(100.00%)p0.00(0.00%)	1.999742086	-20.444457895 Hartree
21	CR(1)Cl6 s(100.00%)	1.999999895	-103.350145548 Hartree
22	CR(2)Cl6 s(100.00%)p0.00(0.00%)	1.999723466	-11.771981580 Hartree
23	CR(3)Cl6 s(0.00%)p1.00(100.00%)	1.999988177	-8.060831202 Hartree
24	CR(4)Cl6 s(0.00%)p1.00(100.00%)	1.999960302	-8.061167250 Hartree
25	CR(5)Cl6 s(0.00%)p1.00(100.00%)	1.999923833	-8.061583146 Hartree
26	CR(1)Cl7 s(100.00%)	1.999999895	-103.350151496 Hartree
27	CR(2)Cl7 s(100.00%)p0.00(0.00%)	1.999723457	-11.771976532 Hartree
28	CR(3)Cl7 s(0.00%)p1.00(100.00%)	1.999988170	-8.060832901 Hartree
29	CR(4)Cl7 s(0.00%)p1.00(100.00%)	1.999960267	-8.061169278 Hartree
30	CR(5)Cl7 s(0.00%)p1.00(100.00%)	1.999923870	-8.061584246 Hartree
31	CR(1)Cl8 s(100.00%)	1.999999893	-103.343328161 Hartree
32	CR(2)Cl8 s(100.00%)p0.00(0.00%)	1.999713045	-11.767293500 Hartree
33	CR(3)Cl8 s(0.00%)p1.00(100.00%)	1.999952037	-8.057357008 Hartree
34	CR(4)Cl8 s(0.00%)p1.00(100.00%)	1.999926365	-8.057610856 Hartree
35	CR(5)Cl8 s(0.00%)p1.00(100.00%)	1.999989902	-8.056979315 Hartree
36	LP(1)O3 s(57.47%)p0.74(42.45%)d0.00(0.07%)	1.976318080	-0.983974206 Hartree
37	LP(2)O3 s(0.01%)p1.00(99.68%)d0.00(0.32%)	1.880576067	-0.478671268 Hartree
38	LP(1)O4 s(42.78%)p1.34(57.16%)d0.00(0.07%)	1.977529744	-0.883990197 Hartree
39	LP(2)O4 s(0.00%)p1.00(99.85%)d0.00(0.15%)	1.857583177	-0.536313498 Hartree
40	LP(1)Cl6 s(83.66%)p0.19(16.30%)d0.00(0.04%)	1.992758771	-1.214421900 Hartree
41	LP(2)Cl6 s(0.39%)p99.99(99.58%)d0.06(0.02%)	1.963324819	-0.494972181 Hartree
42	LP(3)Cl6 s(0.15%)p99.99(99.83%)d0.16(0.02%)	1.959146031	-0.492311631 Hartree
43	LP(1)Cl7 s(83.66%)p0.19(16.30%)d0.00(0.04%)	1.992758268	-1.214422249 Hartree
44	LP(2)Cl7 s(0.39%)p99.99(99.58%)d0.06(0.02%)	1.963324030	-0.494971541 Hartree
45	LP(3)Cl7 s(0.15%)p99.99(99.83%)d0.16(0.02%)	1.959145416	-0.492311554 Hartree
46	LP(1)Cl8 s(82.78%)p0.21(17.18%)d0.00(0.04%)	1.992615814	-1.205412796 Hartree
47	LP(2)Cl8 s(0.80%)p99.99(99.17%)d0.03(0.02%)	1.961437782	-0.493354741 Hartree
48	LP(3)Cl8 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.958732372	-0.488022085 Hartree
49	RY*(1)C1 s(0.02%)p99.99(89.63%)d99.99(10.35%)	0.010948806	1.014494121 Hartree
50	RY*(2)C1 s(0.28%)p99.99(86.61%)d46.97(13.11%)	0.010321981	0.978819337 Hartree
51	RY*(3)C1 s(0.00%)p1.00(81.22%)d0.23(18.78%)	0.008996734	1.043877775 Hartree
52	RY*(4)C1 s(49.44%)p0.11(5.54%)d0.91(45.03%)	0.001724980	1.750525831 Hartree
53	RY*(5)C1 s(0.00%)p1.00(6.11%)d15.38(93.89%)	0.001645693	1.908505292 Hartree
54	RY*(6)C1 s(38.90%)p0.16(6.39%)d1.41(54.72%)	0.001505488	1.829272056 Hartree
55	RY*(7)C1 s(1.24%)p0.75(0.93%)d78.79(97.83%)	0.000975891	2.255379370 Hartree
56	RY*(8)C1 s(0.00%)p1.00(13.11%)d6.62(86.89%)	0.000940203	2.105725017 Hartree
57	RY*(9)C1 s(12.38%)p0.87(10.73%)d6.21(76.89%)	0.000164664	2.275574974 Hartree
58	RY*(10)C1 s(97.74%)p0.01(0.85%)d0.01(1.41%)	0.000015249	4.415159329 Hartree
59	RY*(1)C2 s(6.24%)p14.84(92.64%)d0.18(1.12%)	0.024928013	0.901175943 Hartree
60	RY*(2)C2 s(23.14%)p1.87(43.19%)d1.46(33.68%)	0.008594388	1.533350263 Hartree
61	RY*(3)C2 s(50.51%)p0.10(5.03%)d0.88(44.46%)	0.004727265	1.931814209 Hartree
62	RY*(4)C2 s(0.00%)p1.00(7.06%)d13.16(92.94%)	0.004594830	2.309043343 Hartree
63	RY*(5)C2 s(0.00%)p1.00(92.49%)d0.08(7.51%)	0.003213028	0.886200744 Hartree
64	RY*(6)C2 s(35.12%)p1.15(40.54%)d0.69(24.34%)	0.001775423	1.735637738 Hartree
65	RY*(7)C2 s(2.90%)p1.63(4.75%)d31.80(92.35%)	0.001217406	2.591728976 Hartree
66	RY*(8)C2 s(0.00%)p1.00(0.82%)d99.99(99.18%)	0.000231803	2.221747654 Hartree
67	RY*(9)C2 s(75.32%)p0.18(13.48%)d0.15(11.20%)	0.000200281	3.483015864 Hartree
68	RY*(10)C2 s(7.02%)p0.12(0.88%)d13.11(92.10%)	0.000025421	2.862662433 Hartree
69	RY*(1)O3 s(4.90%)p17.95(87.91%)d1.47(7.19%)	0.003014636	1.627817814 Hartree
70	RY*(2)O3 s(86.65%)p0.06(5.04%)d0.10(8.32%)	0.000625446	2.181767134 Hartree
71	RY*(3)O3 s(0.00%)p1.00(89.98%)d0.11(10.02%)	0.000600953	1.424689179 Hartree
72	RY*(4)O3 s(29.24%)p0.28(8.30%)d2.14(62.45%)	0.000227950	2.973467689 Hartree
73	RY*(5)O3 s(32.02%)p1.41(45.23%)d0.71(22.75%)	0.000117893	1.657888728 Hartree
74	RY*(6)O3 s(20.79%)p0.62(12.83%)d3.19(66.38%)	0.000040648	2.170658646 Hartree
75	RY*(7)O3 s(23.17%)p1.79(41.50%)d1.52(35.33%)	0.000019261	3.294535297 Hartree
76	RY*(8)O3 s(0.00%)p1.00(4.63%)d20.61(95.37%)	0.000007838	2.050471859 Hartree
77	RY*(9)O3 s(0.00%)p1.00(5.90%)d15.96(94.10%)	0.000005338	2.006558443 Hartree
78	RY*(10)O3 s(3.30%)p0.00(0.01%)d29.32(96.69%)	0.000002873	2.120593729 Hartree
79	RY*(1)O4 s(29.74%)p2.23(66.32%)d0.13(3.94%)	0.002044278	1.621043557 Hartree
80	RY*(2)O4 s(0.00%)p1.00(98.81%)d0.01(1.19%)	0.001054679	1.207477000 Hartree
81	RY*(3)O4 s(54.01%)p0.77(41.59%)d0.08(4.39%)	0.000779938	1.896246106 Hartree
82	RY*(4)O4 s(14.44%)p5.50(79.41%)d0.43(6.15%)	0.000082673	1.314304276 Hartree
83	RY*(5)O4 s(79.67%)p0.02(1.65%)d0.23(18.68%)	0.000044824	3.692723805 Hartree
84	RY*(6)O4 s(21.48%)p0.04(0.85%)d3.62(77.67%)	0.000011517	3.172980499 Hartree
85	RY*(7)O4 s(0.00%)p1.00(0.08%)d99.99(99.92%)	0.000016160	2.068862005 Hartree
86	RY*(8)O4 s(0.00%)p1.00(1.26%)d78.43(98.74%)	0.000016444	2.166134869 Hartree
87	RY*(9)O4 s(0.17%)p52.56(9.04%)d99.99(90.79%)	0.000005065	2.409403252 Hartree
88	RY*(10)O4 s(0.52%)p2.74(1.42%)d99.99(98.06%)	0.000009830	2.532490658 Hartree
89	RY*(1)H5 s(100.00%)	0.001492813	0.737212597 Hartree
90	RY*(1)Cl6 s(3.20%)p26.64(85.17%)d3.64(11.63%)	0.002820270	0.683958437 Hartree
91	RY*(2)Cl6 s(17.92%)p3.77(67.61%)d0.81(14.48%)	0.002680200	0.717718868 Hartree
92	RY*(3)Cl6 s(37.06%)p1.54(57.11%)d0.16(5.83%)	0.001879979	0.715270156 Hartree
93	RY*(4)Cl6 s(4.00%)p4.14(16.57%)d19.84(79.43%)	0.000111734	1.218736244 Hartree
94	RY*(5)Cl6 s(0.93%)p8.24(7.70%)d97.76(91.37%)	0.000077465	1.265747748 Hartree
95	RY*(6)Cl6 s(0.82%)p8.90(7.28%)d99.99(91.90%)	0.000075539	1.234735687 Hartree
96	RY*(7)Cl6 s(13.13%)p1.64(21.50%)d4.98(65.37%)	0.000028142	0.997106387 Hartree
97	RY*(8)Cl6 s(98.23%)p0.00(0.12%)d0.02(1.65%)	0.000001692	4.596118044 Hartree
98	RY*(9)Cl6 s(4.35%)p2.17(9.44%)d19.84(86.21%)	0.000007785	1.118175461 Hartree
99	RY*(10)Cl6 s(19.96%)p1.44(28.75%)d2.57(51.29%)	0.000007509	0.906809378 Hartree
100	RY*(1)Cl7 s(3.19%)p26.67(85.18%)d3.64(11.63%)	0.002820496	0.683949281 Hartree
101	RY*(2)Cl7 s(17.92%)p3.77(67.60%)d0.81(14.48%)	0.002680255	0.717712916 Hartree
102	RY*(3)Cl7 s(37.06%)p1.54(57.11%)d0.16(5.83%)	0.001879925	0.715250084 Hartree
103	RY*(4)Cl7 s(4.00%)p4.14(16.56%)d19.85(79.43%)	0.000111731	1.218741579 Hartree
104	RY*(5)Cl7 s(0.93%)p8.24(7.70%)d97.81(91.37%)	0.000077464	1.265763515 Hartree
105	RY*(6)Cl7 s(0.82%)p8.90(7.28%)d99.99(91.90%)	0.000075535	1.234689219 Hartree
106	RY*(7)Cl7 s(13.13%)p1.64(21.50%)d4.98(65.37%)	0.000028135	0.997088535 Hartree
107	RY*(8)Cl7 s(98.23%)p0.00(0.12%)d0.02(1.65%)	0.000001693	4.596120957 Hartree
108	RY*(9)Cl7 s(4.35%)p2.17(9.44%)d19.84(86.21%)	0.000007788	1.118181901 Hartree
109	RY*(10)Cl7 s(19.96%)p1.44(28.75%)d2.57(51.29%)	0.000007507	0.906834418 Hartree
110	RY*(1)Cl8 s(0.00%)p1.00(88.78%)d0.13(11.22%)	0.003043505	0.671398774 Hartree
111	RY*(2)Cl8 s(17.80%)p3.76(66.97%)d0.86(15.23%)	0.002669743	0.723377463 Hartree
112	RY*(3)Cl8 s(41.97%)p1.30(54.62%)d0.08(3.41%)	0.001766948	0.736536014 Hartree
113	RY*(4)Cl8 s(2.19%)p0.79(1.72%)d43.93(96.09%)	0.000163968	1.429801457 Hartree
114	RY*(5)Cl8 s(0.00%)p1.00(8.76%)d10.41(91.24%)	0.000093636	1.181239400 Hartree
115	RY*(6)Cl8 s(2.55%)p7.62(19.44%)d30.56(78.01%)	0.000097828	1.122322063 Hartree
116	RY*(7)Cl8 s(40.89%)p1.00(40.69%)d0.45(18.42%)	0.000016461	1.011978397 Hartree
117	RY*(8)Cl8 s(0.00%)p1.00(2.49%)d39.22(97.51%)	0.000023328	1.169039337 Hartree
118	RY*(9)Cl8 s(3.82%)p3.86(14.72%)d21.35(81.47%)	0.000009957	1.160519308 Hartree
119	RY*(10)Cl8 s(90.35%)p0.03(3.09%)d0.07(6.56%)	0.000000852	4.309637933 Hartree

Natural Bond Orbitals

Display Range		- / 119
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	184, 185	1.985333594	-0.957434833 Hartree
2	BD(1)C1-Cl6	186, 187	1.985396557	-0.960335781 Hartree
3	BD(1)C1-Cl7	188, 189	1.985400319	-0.960350101 Hartree
4	BD(1)C1-Cl8	190, 191	1.987595576	-0.972672737 Hartree
5	BD(1)C2-O3	192, 193	1.997488709	-1.443905182 Hartree
6	BD(2)C2-O3	194, 195	1.990795133	-0.572464402 Hartree
7	BD(1)C2-O4	196, 197	1.995844238	-1.266236732 Hartree
8	BD(1)O4-H5	198, 199	1.984935586	-0.996616560 Hartree
9	CR(1)C1	200	1.999167513	-11.370073597 Hartree
10	CR(1)C2	201	1.999229713	-11.321145184 Hartree
11	CR(1)O3	202	1.999752038	-20.328492622 Hartree
12	CR(1)O4	203	1.999742086	-20.444457895 Hartree
13	CR(1)Cl6	204	1.999999895	-103.350145548 Hartree
14	CR(2)Cl6	205	1.999723466	-11.771981580 Hartree
15	CR(3)Cl6	206	1.999988177	-8.060831202 Hartree
16	CR(4)Cl6	207	1.999960302	-8.061167250 Hartree
17	CR(5)Cl6	208	1.999923833	-8.061583146 Hartree
18	CR(1)Cl7	209	1.999999895	-103.350151496 Hartree
19	CR(2)Cl7	210	1.999723457	-11.771976532 Hartree
20	CR(3)Cl7	211	1.999988170	-8.060832901 Hartree
21	CR(4)Cl7	212	1.999960267	-8.061169278 Hartree
22	CR(5)Cl7	213	1.999923870	-8.061584246 Hartree
23	CR(1)Cl8	214	1.999999893	-103.343328161 Hartree
24	CR(2)Cl8	215	1.999713045	-11.767293500 Hartree
25	CR(3)Cl8	216	1.999952037	-8.057357008 Hartree
26	CR(4)Cl8	217	1.999926365	-8.057610856 Hartree
27	CR(5)Cl8	218	1.999989901	-8.056979311 Hartree
28	LP(1)O3	219	1.976318080	-0.983974206 Hartree
29	LP(2)O3	220	1.880576067	-0.478671268 Hartree
30	LP(1)O4	221	1.977529744	-0.883990197 Hartree
31	LP(2)O4	222	1.857583177	-0.536313498 Hartree
32	LP(1)Cl6	223	1.992758771	-1.214421900 Hartree
33	LP(2)Cl6	224	1.963324819	-0.494972181 Hartree
34	LP(3)Cl6	225	1.959146031	-0.492311631 Hartree
35	LP(1)Cl7	226	1.992758268	-1.214422249 Hartree
36	LP(2)Cl7	227	1.963324030	-0.494971541 Hartree
37	LP(3)Cl7	228	1.959145416	-0.492311554 Hartree
38	LP(1)Cl8	229	1.992615814	-1.205412796 Hartree
39	LP(2)Cl8	230	1.961437782	-0.493354741 Hartree
40	LP(3)Cl8	231	1.958732371	-0.488022085 Hartree
41	RY*(1)C1	232	0.010948806	1.014494121 Hartree
42	RY*(2)C1	233	0.010321981	0.978819337 Hartree
43	RY*(3)C1	234	0.008996734	1.043877775 Hartree
44	RY*(4)C1	235	0.001724980	1.750525831 Hartree
45	RY*(5)C1	236	0.001645693	1.908505292 Hartree
46	RY*(6)C1	237	0.001505488	1.829272056 Hartree
47	RY*(7)C1	238	0.000975891	2.255379370 Hartree
48	RY*(8)C1	239	0.000940203	2.105725017 Hartree
49	RY*(9)C1	240	0.000164664	2.275574974 Hartree
50	RY*(10)C1	241	0.000015249	4.415159329 Hartree
51	RY*(1)C2	242	0.024928013	0.901175943 Hartree
52	RY*(2)C2	243	0.008594388	1.533350263 Hartree
53	RY*(3)C2	244	0.004727265	1.931814209 Hartree
54	RY*(4)C2	245	0.004594830	2.309043343 Hartree
55	RY*(5)C2	246	0.003213028	0.886200744 Hartree
56	RY*(6)C2	247	0.001775423	1.735637738 Hartree
57	RY*(7)C2	248	0.001217406	2.591728976 Hartree
58	RY*(8)C2	249	0.000231803	2.221747654 Hartree
59	RY*(9)C2	250	0.000200281	3.483015864 Hartree
60	RY*(10)C2	251	0.000025421	2.862662433 Hartree
61	RY*(1)O3	252	0.003014636	1.627817814 Hartree
62	RY*(2)O3	253	0.000625446	2.181767134 Hartree
63	RY*(3)O3	254	0.000600953	1.424689179 Hartree
64	RY*(4)O3	255	0.000227950	2.973467689 Hartree
65	RY*(5)O3	256	0.000117893	1.657888728 Hartree
66	RY*(6)O3	257	0.000040648	2.170658646 Hartree
67	RY*(7)O3	258	0.000019261	3.294535297 Hartree
68	RY*(8)O3	259	0.000007838	2.050471859 Hartree
69	RY*(9)O3	260	0.000005338	2.006558443 Hartree
70	RY*(10)O3	261	0.000002873	2.120593729 Hartree
71	RY*(1)O4	262	0.002044278	1.621043557 Hartree
72	RY*(2)O4	263	0.001054679	1.207477000 Hartree
73	RY*(3)O4	264	0.000779938	1.896246106 Hartree
74	RY*(4)O4	265	0.000082673	1.314304276 Hartree
75	RY*(5)O4	266	0.000044824	3.692723805 Hartree
76	RY*(6)O4	267	0.000011517	3.172980499 Hartree
77	RY*(7)O4	268	0.000016160	2.068862005 Hartree
78	RY*(8)O4	269	0.000016444	2.166134869 Hartree
79	RY*(9)O4	270	0.000005065	2.409403252 Hartree
80	RY*(10)O4	271	0.000009830	2.532490658 Hartree
81	RY*(1)H5	272	0.001492813	0.737212597 Hartree
82	RY*(1)Cl6	273	0.002820270	0.683958437 Hartree
83	RY*(2)Cl6	274	0.002680200	0.717718868 Hartree
84	RY*(3)Cl6	275	0.001879979	0.715270156 Hartree
85	RY*(4)Cl6	276	0.000111734	1.218736244 Hartree
86	RY*(5)Cl6	277	0.000077465	1.265747748 Hartree
87	RY*(6)Cl6	278	0.000075539	1.234735687 Hartree
88	RY*(7)Cl6	279	0.000028142	0.997106387 Hartree
89	RY*(8)Cl6	280	0.000001692	4.596118044 Hartree
90	RY*(9)Cl6	281	0.000007785	1.118175461 Hartree
91	RY*(10)Cl6	282	0.000007509	0.906809378 Hartree
92	RY*(1)Cl7	283	0.002820496	0.683949281 Hartree
93	RY*(2)Cl7	284	0.002680255	0.717712916 Hartree
94	RY*(3)Cl7	285	0.001879925	0.715250084 Hartree
95	RY*(4)Cl7	286	0.000111731	1.218741579 Hartree
96	RY*(5)Cl7	287	0.000077464	1.265763515 Hartree
97	RY*(6)Cl7	288	0.000075535	1.234689219 Hartree
98	RY*(7)Cl7	289	0.000028135	0.997088535 Hartree
99	RY*(8)Cl7	290	0.000001693	4.596120957 Hartree
100	RY*(9)Cl7	291	0.000007788	1.118181901 Hartree
101	RY*(10)Cl7	292	0.000007507	0.906834418 Hartree
102	RY*(1)Cl8	293	0.003043505	0.671398774 Hartree
103	RY*(2)Cl8	294	0.002669743	0.723377463 Hartree
104	RY*(3)Cl8	295	0.001766948	0.736536014 Hartree
105	RY*(4)Cl8	296	0.000163968	1.429801457 Hartree
106	RY*(5)Cl8	297	0.000093636	1.181239400 Hartree
107	RY*(6)Cl8	298	0.000097828	1.122322063 Hartree
108	RY*(7)Cl8	299	0.000016461	1.011978397 Hartree
109	RY*(8)Cl8	300	0.000023328	1.169039337 Hartree
110	RY*(9)Cl8	301	0.000009957	1.160519308 Hartree
111	RY*(10)Cl8	302	0.000000852	4.309637933 Hartree
112	BD*(1)C1-C2		0.102675459	0.485101113 Hartree
113	BD*(1)C1-Cl6		0.061778748	0.266750112 Hartree
114	BD*(1)C1-Cl7		0.061775723	0.266759084 Hartree
115	BD*(1)C1-Cl8		0.054978767	0.284036381 Hartree
116	BD*(1)C2-O3		0.019676017	0.855280423 Hartree
117	BD*(2)C2-O3		0.157769463	0.158055430 Hartree
118	BD*(1)C2-O4		0.068943523	0.604421367 Hartree
119	BD*(1)O4-H5		0.007462617	0.667596309 Hartree

Quote

WOMEN HOLD UP HALF THE SKY. -- MAO TSE TUNG

WebMO Job Summary

350751: Trichloroacetic acid, Natural Bond Orbitals - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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