WebMO Job Summary

Overview

Quantity	Value
Route	#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solvent=Water)
Stoichiometry	C₂H₃ClO₂
Symmetry	CS
Basis	6-31G(d)
RHF Energy	-686.709681554 Hartree
MP2 Energy	-687.44777561097 Hartree
Dipole Moment	4.0725 Debye
Server	batch (360993)
CPU time	8.5 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	10.3573634	0.34548445512
b	2.3536104	0.07850799235
c	1.9410736	0.06474724591

Partial Charges

Atom	Symbol	Charge
1	C	-0.481618
2	C	0.791825
3	O	-0.587784
4	O	-0.707167
5	H	0.498914
6	H	0.279390
7	H	0.279390
8	Cl	-0.072950

Molecular Orbitals

Display Range		- / 85
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-104.83066 Hartree
2	-	2	-20.63447 Hartree
3	-	2	-20.57901 Hartree
4	-	2	-11.41756 Hartree
5	-	2	-11.31690 Hartree
6	-	2	-10.56465 Hartree
7	-	2	-8.03409 Hartree
8	-	2	-8.03069 Hartree
9	-	2	-8.03066 Hartree
10	-	2	-1.47573 Hartree
11	-	2	-1.37531 Hartree
12	-	2	-1.15773 Hartree
13	-	2	-0.98871 Hartree
14	-	2	-0.81950 Hartree
15	-	2	-0.72033 Hartree
16	-	2	-0.70459 Hartree
17	-	2	-0.67826 Hartree
18	-	2	-0.60549 Hartree
19	-	2	-0.59932 Hartree
20	-	2	-0.56588 Hartree
21	-	2	-0.49628 Hartree
22	-	2	-0.47647 Hartree
23	-	2	-0.45541 Hartree
24	-	2	-0.45176 Hartree
25	-	0	0.16355 Hartree
26	-	0	0.18442 Hartree
27	-	0	0.24728 Hartree
28	-	0	0.25469 Hartree
29	-	0	0.30782 Hartree
30	-	0	0.38008 Hartree
31	-	0	0.46388 Hartree
32	-	0	0.48014 Hartree
33	-	0	0.57145 Hartree
34	-	0	0.63299 Hartree
35	-	0	0.64024 Hartree
36	-	0	0.68030 Hartree
37	-	0	0.73795 Hartree
38	-	0	0.77068 Hartree
39	-	0	0.78421 Hartree
40	-	0	0.81665 Hartree
41	-	0	0.81834 Hartree
42	-	0	0.91111 Hartree
43	-	0	0.99737 Hartree
44	-	0	1.05083 Hartree
45	-	0	1.07957 Hartree
46	-	0	1.08054 Hartree
47	-	0	1.15135 Hartree
48	-	0	1.15267 Hartree
49	-	0	1.17368 Hartree
50	-	0	1.19500 Hartree
51	-	0	1.21542 Hartree
52	-	0	1.22452 Hartree
53	-	0	1.25190 Hartree
54	-	0	1.32355 Hartree
55	-	0	1.33782 Hartree
56	-	0	1.35609 Hartree
57	-	0	1.45542 Hartree
58	-	0	1.64243 Hartree
59	-	0	1.64514 Hartree
60	-	0	1.71135 Hartree
61	-	0	1.74929 Hartree
62	-	0	1.89207 Hartree
63	-	0	1.99090 Hartree
64	-	0	2.02478 Hartree
65	-	0	2.07069 Hartree
66	-	0	2.08496 Hartree
67	-	0	2.11427 Hartree
68	-	0	2.18319 Hartree
69	-	0	2.26422 Hartree
70	-	0	2.33063 Hartree
71	-	0	2.45827 Hartree
72	-	0	2.50691 Hartree
73	-	0	2.63108 Hartree
74	-	0	2.73004 Hartree
75	-	0	2.76761 Hartree
76	-	0	2.96373 Hartree
77	-	0	3.04113 Hartree
78	-	0	3.14806 Hartree
79	-	0	3.30500 Hartree
80	-	0	3.41639 Hartree
81	-	0	4.20362 Hartree
82	-	0	4.43137 Hartree
83	-	0	4.54834 Hartree
84	-	0	4.72755 Hartree
85	-	0	4.83510 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.52260
2	C	0.99730
3	O	-0.72175
4	O	-0.79216
5	H	0.54009
6	H	0.28557
7	H	0.28557
8	Cl	-0.07203

Natural Atomic Orbitals

Display Range		- / 85
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999068768	-11.197472837 Hartree
2	C1 Val(2S)	1.137583191	-0.402365850 Hartree
3	C1 Ryd(3S)	0.000579724	1.461709532 Hartree
4	C1 Ryd(4S)	0.000054368	4.596154560 Hartree
5	C1 Val(2p)	0.903019085	-0.137030746 Hartree
6	C1 Ryd(3p)	0.003586103	0.873863445 Hartree
7	C1 Val(2p)	1.161808935	-0.151037286 Hartree
8	C1 Ryd(3p)	0.001995546	0.786377942 Hartree
9	C1 Val(2p)	1.304940703	-0.167092581 Hartree
10	C1 Ryd(3p)	0.000920198	0.878823726 Hartree
11	C1 Ryd(3d)	0.002174271	2.388953515 Hartree
12	C1 Ryd(3d)	0.001072961	2.054427092 Hartree
13	C1 Ryd(3d)	0.001573185	2.407975503 Hartree
14	C1 Ryd(3d)	0.002053073	2.392829485 Hartree
15	C1 Ryd(3d)	0.002165416	2.341388701 Hartree
16	C2 Cor(1S)	1.999436485	-11.294998546 Hartree
17	C2 Val(2S)	0.778477414	-0.152685269 Hartree
18	C2 Ryd(3S)	0.005475898	1.324013275 Hartree
19	C2 Ryd(4S)	0.000473496	3.767807252 Hartree
20	C2 Val(2p)	0.730404847	0.039763677 Hartree
21	C2 Ryd(3p)	0.009596223	0.876534802 Hartree
22	C2 Val(2p)	0.817056997	0.051205241 Hartree
23	C2 Ryd(3p)	0.018309855	0.903442894 Hartree
24	C2 Val(2p)	0.626973112	-0.024676703 Hartree
25	C2 Ryd(3p)	0.002681352	0.759066170 Hartree
26	C2 Ryd(3d)	0.004286417	2.928167243 Hartree
27	C2 Ryd(3d)	0.002324897	2.221153642 Hartree
28	C2 Ryd(3d)	0.002347509	2.482366752 Hartree
29	C2 Ryd(3d)	0.004008024	2.803876594 Hartree
30	C2 Ryd(3d)	0.000843944	2.625513600 Hartree
31	O3 Cor(1S)	1.999761287	-20.305646426 Hartree
32	O3 Val(2S)	1.703337277	-1.167428617 Hartree
33	O3 Ryd(3S)	0.000339943	2.041867283 Hartree
34	O3 Ryd(4S)	0.000104679	3.774223663 Hartree
35	O3 Val(2p)	1.852049030	-0.454520308 Hartree
36	O3 Ryd(3p)	0.002332541	1.441475590 Hartree
37	O3 Val(2p)	1.629053863	-0.448702315 Hartree
38	O3 Ryd(3p)	0.000439918	1.654043547 Hartree
39	O3 Val(2p)	1.512375847	-0.344044301 Hartree
40	O3 Ryd(3p)	0.000436443	1.297392395 Hartree
41	O3 Ryd(3d)	0.006109643	2.409671543 Hartree
42	O3 Ryd(3d)	0.000702314	2.086689951 Hartree
43	O3 Ryd(3d)	0.006657485	2.136267080 Hartree
44	O3 Ryd(3d)	0.006210755	2.503739313 Hartree
45	O3 Ryd(3d)	0.001842059	2.284130810 Hartree
46	O4 Cor(1S)	1.999764068	-20.428335216 Hartree
47	O4 Val(2S)	1.688269178	-1.202460878 Hartree
48	O4 Ryd(3S)	0.000741400	1.816029307 Hartree
49	O4 Ryd(4S)	0.000067029	3.995460827 Hartree
50	O4 Val(2p)	1.484449066	-0.425527887 Hartree
51	O4 Ryd(3p)	0.001235637	1.389853207 Hartree
52	O4 Val(2p)	1.742026175	-0.498355533 Hartree
53	O4 Ryd(3p)	0.001206348	1.447702119 Hartree
54	O4 Val(2p)	1.865674180	-0.519552835 Hartree
55	O4 Ryd(3p)	0.000932122	1.216366657 Hartree
56	O4 Ryd(3d)	0.002044885	2.677165705 Hartree
57	O4 Ryd(3d)	0.001019183	2.217526541 Hartree
58	O4 Ryd(3d)	0.001553233	2.023764682 Hartree
59	O4 Ryd(3d)	0.002040014	2.696572104 Hartree
60	O4 Ryd(3d)	0.001141215	2.574578142 Hartree
61	H5 Val(1S)	0.458215922	0.298485391 Hartree
62	H5 Ryd(2S)	0.001691840	0.754652665 Hartree
63	H6 Val(1S)	0.713134569	0.180499986 Hartree
64	H6 Ryd(2S)	0.001291123	0.757003332 Hartree
65	H7 Val(1S)	0.713134569	0.180499986 Hartree
66	H7 Ryd(2S)	0.001291123	0.757003332 Hartree
67	Cl8 Cor(1S)	1.999999936	-103.416982477 Hartree
68	Cl8 Cor(2S)	1.999831396	-11.691327767 Hartree
69	Cl8 Val(3S)	1.841562825	-1.204781334 Hartree
70	Cl8 Ryd(4S)	0.004247407	0.731895557 Hartree
71	Cl8 Ryd(5S)	0.000005549	4.654786664 Hartree
72	Cl8 Cor(2p)	1.999943529	-8.027004728 Hartree
73	Cl8 Val(3p)	1.281392438	-0.305368901 Hartree
74	Cl8 Ryd(4p)	0.004435054	0.633222915 Hartree
75	Cl8 Cor(2p)	1.999991371	-8.025863209 Hartree
76	Cl8 Val(3p)	1.943039775	-0.456439190 Hartree
77	Cl8 Ryd(4p)	0.002354315	0.674750345 Hartree
78	Cl8 Cor(2p)	1.999994351	-8.025788728 Hartree
79	Cl8 Val(3p)	1.982581406	-0.466949000 Hartree
80	Cl8 Ryd(4p)	0.002916384	0.652990289 Hartree
81	Cl8 Ryd(3d)	0.001655599	1.304415029 Hartree
82	Cl8 Ryd(3d)	0.000883359	1.249318128 Hartree
83	Cl8 Ryd(3d)	0.000078324	1.150404911 Hartree
84	Cl8 Ryd(3d)	0.005127387	1.380864882 Hartree
85	Cl8 Ryd(3d)	0.001991632	1.231902508 Hartree

Natural Hybrid Orbitals

Display Range		- / 85
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(27.22%)p2.67(72.64%)d0.01(0.14%)	1.065643008	-0.181899349 Hartree
2	BD(1)C2(C1) 2s(37.35%)p1.67(62.51%)d0.00(0.15%)	0.985363232	-0.136416148 Hartree
3	BD(1)C1(H6) 1s(26.45%)p2.78(73.43%)d0.00(0.12%)	1.279991922	-0.218222454 Hartree
4	BD(1)H6(C1) 6s(100.00%)	0.713126093	0.182945394 Hartree
5	BD(1)C1(H7) 1s(26.45%)p2.78(73.43%)d0.00(0.12%)	1.279991922	-0.218222454 Hartree
6	BD(1)H7(C1) 7s(100.00%)	0.713126093	0.182945394 Hartree
7	BD(1)C1(Cl8) 1s(19.89%)p4.01(79.79%)d0.02(0.32%)	0.889807020	-0.210348189 Hartree
8	BD(1)Cl8(C1) 8s(17.79%)p4.58(81.57%)d0.04(0.64%)	1.109480948	-0.335869150 Hartree
9	BD(1)C2(O3) 2s(34.43%)p1.90(65.38%)d0.01(0.19%)	0.682819529	0.107844652 Hartree
10	BD(1)O3(C2) 3s(42.45%)p1.34(57.04%)d0.01(0.50%)	1.334724577	-0.645950530 Hartree
11	BD(2)C2(O3) 2s(0.00%)p1.00(99.61%)d0.00(0.39%)	0.628152490	-0.021876234 Hartree
12	BD(2)O3(C2) 3s(0.00%)p1.00(99.52%)d0.00(0.48%)	1.519727282	-0.348661383 Hartree
13	BD(1)C2(O4) 2s(28.16%)p2.54(71.42%)d0.02(0.42%)	0.664577831	0.028725818 Hartree
14	BD(1)O4(C2) 4s(34.44%)p1.90(65.45%)d0.00(0.11%)	1.404825571	-0.646639664 Hartree
15	BD(1)O4(H5) 4s(22.30%)p3.48(77.55%)d0.01(0.15%)	1.537127963	-0.604524918 Hartree
16	BD(1)H5(O4) 5s(100.00%)	0.458192687	0.303995970 Hartree
17	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999066991	-11.197560559 Hartree
18	CR(1)C2 s(100.00%)	1.999437088	-11.295236255 Hartree
19	CR(1)O3 s(100.00%)p0.00(0.00%)	1.999759064	-20.307323868 Hartree
20	CR(1)O4 s(100.00%)p0.00(0.00%)	1.999764424	-20.429111557 Hartree
21	CR(1)Cl8 s(100.00%)	1.999999936	-103.416981652 Hartree
22	CR(2)Cl8 s(100.00%)p0.00(0.00%)	1.999830902	-11.691665091 Hartree
23	CR(3)Cl8 s(0.00%)p1.00(100.00%)	1.999943488	-8.026968143 Hartree
24	CR(4)Cl8 s(0.00%)p1.00(100.00%)	1.999991346	-8.025881063 Hartree
25	CR(5)Cl8 s(0.00%)p1.00(100.00%)	1.999994341	-8.025801712 Hartree
26	LP(1)O3 s(57.48%)p0.74(42.44%)d0.00(0.07%)	1.977299867	-0.965277825 Hartree
27	LP(2)O3 s(0.00%)p1.00(99.70%)d0.00(0.29%)	1.886521716	-0.459320986 Hartree
28	LP(1)O4 s(43.22%)p1.31(56.71%)d0.00(0.06%)	1.979165498	-0.871267772 Hartree
29	LP(2)O4 s(0.00%)p1.00(99.86%)d0.00(0.14%)	1.868333620	-0.521754087 Hartree
30	LP(1)Cl8 s(82.22%)p0.22(17.74%)d0.00(0.04%)	1.997192330	-1.140823528 Hartree
31	LP(2)Cl8 s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.983624923	-0.467375597 Hartree
32	LP(3)Cl8 s(0.28%)p99.99(99.70%)d0.05(0.02%)	1.976265175	-0.467084215 Hartree
33	RY*(1)C1 s(0.64%)p99.99(95.16%)d6.57(4.20%)	0.003542159	0.916984467 Hartree
34	RY*(2)C1 s(2.78%)p26.00(72.27%)d8.98(24.95%)	0.002052541	1.214086798 Hartree
35	RY*(3)C1 s(0.00%)p1.00(43.38%)d1.31(56.62%)	0.001392673	1.505750747 Hartree
36	RY*(4)C1 s(63.89%)p0.03(2.23%)d0.53(33.88%)	0.000492879	1.771844962 Hartree
37	RY*(5)C1 s(12.51%)p1.21(15.17%)d5.78(72.32%)	0.000291700	2.053068256 Hartree
38	RY*(6)C1 s(0.00%)p1.00(28.48%)d2.51(71.52%)	0.000252395	2.109897016 Hartree
39	RY*(7)C1 s(19.53%)p0.76(14.75%)d3.37(65.73%)	0.000053979	2.003082509 Hartree
40	RY*(8)C1 s(98.75%)p0.01(0.56%)d0.01(0.69%)	0.000010539	4.560634774 Hartree
41	RY*(9)C1 s(0.00%)p1.00(28.29%)d2.54(71.71%)	0.000001529	1.719356201 Hartree
42	RY*(10)C1 s(1.90%)p0.23(0.43%)d51.54(97.67%)	0.000004270	2.299051475 Hartree
43	RY*(1)C2 s(8.11%)p11.24(91.14%)d0.09(0.75%)	0.022177558	0.895693984 Hartree
44	RY*(2)C2 s(11.16%)p4.49(50.07%)d3.48(38.77%)	0.008684920	1.644151520 Hartree
45	RY*(3)C2 s(0.00%)p1.00(4.32%)d22.17(95.68%)	0.004180567	2.381352615 Hartree
46	RY*(4)C2 s(22.38%)p0.79(17.73%)d2.68(59.89%)	0.003070051	2.297111757 Hartree
47	RY*(5)C2 s(0.00%)p1.00(72.92%)d0.37(27.08%)	0.001966551	1.136937130 Hartree
48	RY*(6)C2 s(16.44%)p1.04(17.12%)d4.04(66.44%)	0.001254127	2.120968059 Hartree
49	RY*(7)C2 s(53.90%)p0.28(14.87%)d0.58(31.23%)	0.000740236	1.681575237 Hartree
50	RY*(8)C2 s(86.45%)p0.11(9.56%)d0.05(3.99%)	0.000236440	3.778660687 Hartree
51	RY*(9)C2 s(0.00%)p1.00(23.15%)d3.32(76.85%)	0.000027262	1.941496349 Hartree
52	RY*(10)C2 s(1.62%)p0.14(0.22%)d60.62(98.16%)	0.000008589	2.749561452 Hartree
53	RY*(1)O3 s(2.43%)p37.01(90.11%)d3.06(7.45%)	0.002681903	1.631316223 Hartree
54	RY*(2)O3 s(0.00%)p1.00(91.20%)d0.10(8.80%)	0.000439114	1.407991051 Hartree
55	RY*(3)O3 s(76.57%)p0.05(4.00%)d0.25(19.43%)	0.000238887	2.412788638 Hartree
56	RY*(4)O3 s(17.19%)p0.82(14.06%)d4.00(68.75%)	0.000215700	2.683127275 Hartree
57	RY*(5)O3 s(54.13%)p0.57(30.74%)d0.28(15.13%)	0.000079391	1.794495128 Hartree
58	RY*(6)O3 s(15.55%)p1.58(24.51%)d3.85(59.93%)	0.000043113	1.913169213 Hartree
59	RY*(7)O3 s(0.00%)p1.00(2.03%)d48.22(97.97%)	0.000001735	2.084658425 Hartree
60	RY*(8)O3 s(0.00%)p1.00(7.25%)d12.80(92.75%)	0.000003957	2.032317031 Hartree
61	RY*(9)O3 s(18.55%)p0.92(17.13%)d3.47(64.31%)	0.000008411	2.785370890 Hartree
62	RY*(10)O3 s(15.63%)p1.30(20.25%)d4.10(64.12%)	0.000008366	2.890459927 Hartree
63	RY*(1)O4 s(24.04%)p2.88(69.33%)d0.28(6.62%)	0.001522132	1.634054553 Hartree
64	RY*(2)O4 s(0.00%)p1.00(97.58%)d0.02(2.42%)	0.000829369	1.225336729 Hartree
65	RY*(3)O4 s(54.51%)p0.70(38.13%)d0.13(7.35%)	0.000477025	1.911884948 Hartree
66	RY*(4)O4 s(16.71%)p4.48(74.92%)d0.50(8.37%)	0.000061144	1.411681099 Hartree
67	RY*(5)O4 s(97.38%)p0.01(1.20%)d0.01(1.42%)	0.000018974	3.957922065 Hartree
68	RY*(6)O4 s(6.17%)p0.02(0.12%)d15.18(93.71%)	0.000017865	2.844793797 Hartree
69	RY*(7)O4 s(0.00%)p1.00(0.99%)d99.61(99.01%)	0.000007662	2.220620839 Hartree
70	RY*(8)O4 s(0.00%)p1.00(1.56%)d63.15(98.44%)	0.000008067	2.013901565 Hartree
71	RY*(9)O4 s(0.93%)p17.29(16.13%)d88.92(82.94%)	0.000001410	2.360823830 Hartree
72	RY*(10)O4 s(0.28%)p1.67(0.46%)d99.99(99.26%)	0.000003010	2.473065516 Hartree
73	RY*(1)H5 s(100.00%)	0.001715075	0.749142086 Hartree
74	RY*(1)H6 s(100.00%)	0.001299599	0.754557924 Hartree
75	RY*(1)H7 s(100.00%)	0.001299599	0.754557924 Hartree
76	RY*(1)Cl8 s(0.00%)p1.00(74.25%)d0.35(25.75%)	0.002817391	0.745026438 Hartree
77	RY*(2)Cl8 s(3.37%)p21.48(72.49%)d7.15(24.14%)	0.002262309	0.768415673 Hartree
78	RY*(3)Cl8 s(52.86%)p0.59(31.18%)d0.30(15.96%)	0.000499732	0.765526339 Hartree
79	RY*(4)Cl8 s(4.63%)p10.16(47.01%)d10.45(48.36%)	0.000045266	0.909688246 Hartree
80	RY*(5)Cl8 s(6.53%)p0.16(1.06%)d14.16(92.41%)	0.000055210	1.447426791 Hartree
81	RY*(6)Cl8 s(0.00%)p1.00(23.91%)d3.18(76.09%)	0.000011334	1.166668767 Hartree
82	RY*(7)Cl8 s(99.29%)p0.00(0.33%)d0.00(0.38%)	0.000000819	4.661665965 Hartree
83	RY*(8)Cl8 s(0.00%)p1.00(1.85%)d53.11(98.15%)	0.000005834	1.141457705 Hartree
84	RY*(9)Cl8 s(30.28%)p1.15(34.76%)d1.15(34.95%)	0.000007331	0.897812908 Hartree
85	RY*(10)Cl8 s(2.74%)p5.17(14.16%)d30.36(83.10%)	0.000003420	1.138807216 Hartree

Natural Bond Orbitals

Display Range		- / 85
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	1, 2	1.986972138	-0.906583762 Hartree
2	BD(1)C1-H6	3, 4	1.979958021	-0.738458934 Hartree
3	BD(1)C1-H7	5, 6	1.979958021	-0.738458934 Hartree
4	BD(1)C1-Cl8	7, 8	1.992089925	-0.889922732 Hartree
5	BD(1)C2-O3	9, 10	1.998570950	-1.415226554 Hartree
6	BD(2)C2-O3	11, 12	1.994648476	-0.551336287 Hartree
7	BD(1)C2-O4	13, 14	1.995525692	-1.226305426 Hartree
8	BD(1)O4-H5	15, 16	1.986783700	-0.979345214 Hartree
9	CR(1)C1	17	1.999066991	-11.197560559 Hartree
10	CR(1)C2	18	1.999437088	-11.295236255 Hartree
11	CR(1)O3	19	1.999759064	-20.307323868 Hartree
12	CR(1)O4	20	1.999764424	-20.429111557 Hartree
13	CR(1)Cl8	21	1.999999936	-103.416981652 Hartree
14	CR(2)Cl8	22	1.999830902	-11.691665091 Hartree
15	CR(3)Cl8	23	1.999943488	-8.026968143 Hartree
16	CR(4)Cl8	24	1.999991346	-8.025881063 Hartree
17	CR(5)Cl8	25	1.999994340	-8.025801708 Hartree
18	LP(1)O3	26	1.977299867	-0.965277825 Hartree
19	LP(2)O3	27	1.886521716	-0.459320986 Hartree
20	LP(1)O4	28	1.979165498	-0.871267772 Hartree
21	LP(2)O4	29	1.868333620	-0.521754087 Hartree
22	LP(1)Cl8	30	1.997192330	-1.140823528 Hartree
23	LP(2)Cl8	31	1.983624922	-0.467375597 Hartree
24	LP(3)Cl8	32	1.976265175	-0.467084215 Hartree
25	RY*(1)C1	33	0.003542159	0.916984467 Hartree
26	RY*(2)C1	34	0.002052541	1.214086798 Hartree
27	RY*(3)C1	35	0.001392673	1.505750747 Hartree
28	RY*(4)C1	36	0.000492879	1.771844962 Hartree
29	RY*(5)C1	37	0.000291700	2.053068256 Hartree
30	RY*(6)C1	38	0.000252395	2.109897016 Hartree
31	RY*(7)C1	39	0.000053979	2.003082509 Hartree
32	RY*(8)C1	40	0.000010539	4.560634774 Hartree
33	RY*(9)C1	41	0.000001529	1.719356201 Hartree
34	RY*(10)C1	42	0.000004270	2.299051475 Hartree
35	RY*(1)C2	43	0.022177558	0.895693984 Hartree
36	RY*(2)C2	44	0.008684920	1.644151520 Hartree
37	RY*(3)C2	45	0.004180567	2.381352615 Hartree
38	RY*(4)C2	46	0.003070051	2.297111757 Hartree
39	RY*(5)C2	47	0.001966551	1.136937130 Hartree
40	RY*(6)C2	48	0.001254127	2.120968059 Hartree
41	RY*(7)C2	49	0.000740236	1.681575237 Hartree
42	RY*(8)C2	50	0.000236440	3.778660687 Hartree
43	RY*(9)C2	51	0.000027262	1.941496349 Hartree
44	RY*(10)C2	52	0.000008589	2.749561452 Hartree
45	RY*(1)O3	53	0.002681903	1.631316223 Hartree
46	RY*(2)O3	54	0.000439114	1.407991051 Hartree
47	RY*(3)O3	55	0.000238887	2.412788638 Hartree
48	RY*(4)O3	56	0.000215700	2.683127275 Hartree
49	RY*(5)O3	57	0.000079391	1.794495128 Hartree
50	RY*(6)O3	58	0.000043113	1.913169213 Hartree
51	RY*(7)O3	59	0.000001735	2.084658425 Hartree
52	RY*(8)O3	60	0.000003957	2.032317031 Hartree
53	RY*(9)O3	61	0.000008411	2.785370890 Hartree
54	RY*(10)O3	62	0.000008366	2.890459927 Hartree
55	RY*(1)O4	63	0.001522132	1.634054553 Hartree
56	RY*(2)O4	64	0.000829369	1.225336729 Hartree
57	RY*(3)O4	65	0.000477025	1.911884948 Hartree
58	RY*(4)O4	66	0.000061144	1.411681099 Hartree
59	RY*(5)O4	67	0.000018974	3.957922065 Hartree
60	RY*(6)O4	68	0.000017865	2.844793797 Hartree
61	RY*(7)O4	69	0.000007662	2.220620839 Hartree
62	RY*(8)O4	70	0.000008067	2.013901565 Hartree
63	RY*(9)O4	71	0.000001410	2.360823830 Hartree
64	RY*(10)O4	72	0.000003010	2.473065516 Hartree
65	RY*(1)H5	73	0.001715075	0.749142086 Hartree
66	RY*(1)H6	74	0.001299599	0.754557924 Hartree
67	RY*(1)H7	75	0.001299599	0.754557924 Hartree
68	RY*(1)Cl8	76	0.002817391	0.745026438 Hartree
69	RY*(2)Cl8	77	0.002262309	0.768415673 Hartree
70	RY*(3)Cl8	78	0.000499732	0.765526339 Hartree
71	RY*(4)Cl8	79	0.000045266	0.909688246 Hartree
72	RY*(5)Cl8	80	0.000055210	1.447426791 Hartree
73	RY*(6)Cl8	81	0.000011334	1.166668767 Hartree
74	RY*(7)Cl8	82	0.000000819	4.661665965 Hartree
75	RY*(8)Cl8	83	0.000005834	1.141457705 Hartree
76	RY*(9)Cl8	84	0.000007331	0.897812908 Hartree
77	RY*(10)Cl8	85	0.000003420	1.138807216 Hartree
78	BD*(1)C1-C2		0.064034101	0.588268265 Hartree
79	BD*(1)C1-H6		0.013159994	0.703181873 Hartree
80	BD*(1)C1-H7		0.013159994	0.703181873 Hartree
81	BD*(1)C1-Cl8		0.007198041	0.343705393 Hartree
82	BD*(1)C2-O3		0.018973156	0.877120676 Hartree
83	BD*(2)C2-O3		0.153231297	0.180798670 Hartree
84	BD*(1)C2-O4		0.073877709	0.608391581 Hartree
85	BD*(1)O4-H5		0.008536949	0.678816265 Hartree

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BLACK HOLES SUCK.

WebMO Job Summary

351629: Chloroacetic 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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