WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	ClF₅
Symmetry	C4V
Basis	6-31G(d)
RB3LYP Energy	-958.983562344 Hartree
Dipole Moment	0.8312 Debye
Server	batch (331954)
CPU time	3.1 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	3.3907168	0.11310213815
b	3.3907168	0.11310213815
c	2.3177200	0.07731081747

Partial Charges

Atom	Symbol	Charge
1	Cl	1.675958
2	F	-0.350179
3	F	-0.350179
4	F	-0.350179
5	F	-0.350179
6	F	-0.275241

Molecular Orbitals

Display Range		- / 94
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-101.96240 Hartree
2	A1	2	-24.79160 Hartree
3	A1	2	-24.74119 Hartree
4	B2	2	-24.74119 Hartree
5	E	2	-24.74118 Hartree
6	E	2	-24.74118 Hartree
7	A1	2	-9.82809 Hartree
8	E	2	-7.59110 Hartree
9	E	2	-7.59110 Hartree
10	A1	2	-7.58393 Hartree
11	A1	2	-1.35510 Hartree
12	A1	2	-1.22834 Hartree
13	E	2	-1.22408 Hartree
14	E	2	-1.22408 Hartree
15	B2	2	-1.18765 Hartree
16	A1	2	-0.93084 Hartree
17	E	2	-0.65791 Hartree
18	E	2	-0.65791 Hartree
19	A1	2	-0.65275 Hartree
20	E	2	-0.50632 Hartree
21	E	2	-0.50632 Hartree
22	B1	2	-0.49482 Hartree
23	B2	2	-0.47904 Hartree
24	A1	2	-0.45598 Hartree
25	E	2	-0.43553 Hartree
26	E	2	-0.43553 Hartree
27	B2	2	-0.43434 Hartree
28	E	2	-0.42495 Hartree
29	E	2	-0.42495 Hartree
30	A2	2	-0.40580 Hartree
31	A1	2	-0.37273 Hartree
32	A1	0	-0.16306 Hartree
33	E	0	-0.08669 Hartree
34	E	0	-0.08669 Hartree
35	A1	0	0.30531 Hartree
36	E	0	0.37000 Hartree
37	E	0	0.37000 Hartree
38	A1	0	0.44795 Hartree
39	B1	0	0.49978 Hartree
40	E	0	0.55209 Hartree
41	E	0	0.55209 Hartree
42	A1	0	0.74804 Hartree
43	B2	0	0.75414 Hartree
44	B2	0	1.02868 Hartree
45	A1	0	1.04973 Hartree
46	E	0	1.09067 Hartree
47	E	0	1.09067 Hartree
48	B1	0	1.09119 Hartree
49	A1	0	1.12109 Hartree
50	E	0	1.12331 Hartree
51	E	0	1.12331 Hartree
52	B2	0	1.17103 Hartree
53	E	0	1.24804 Hartree
54	E	0	1.24804 Hartree
55	A1	0	1.27862 Hartree
56	A2	0	1.36318 Hartree
57	E	0	1.40042 Hartree
58	E	0	1.40042 Hartree
59	B2	0	1.44663 Hartree
60	A1	0	1.46914 Hartree
61	B2	0	1.70950 Hartree
62	E	0	1.71561 Hartree
63	E	0	1.71561 Hartree
64	B1	0	1.73263 Hartree
65	E	0	1.79433 Hartree
66	E	0	1.79433 Hartree
67	A1	0	1.81397 Hartree
68	B1	0	1.82002 Hartree
69	A2	0	1.82522 Hartree
70	E	0	1.84380 Hartree
71	E	0	1.84380 Hartree
72	B2	0	1.87728 Hartree
73	E	0	1.88946 Hartree
74	E	0	1.88946 Hartree
75	A2	0	1.93270 Hartree
76	B1	0	1.93573 Hartree
77	B2	0	1.95401 Hartree
78	A1	0	1.95500 Hartree
79	E	0	1.95833 Hartree
80	E	0	1.95833 Hartree
81	A1	0	2.04475 Hartree
82	E	0	2.07055 Hartree
83	E	0	2.07055 Hartree
84	E	0	2.24796 Hartree
85	E	0	2.24796 Hartree
86	A1	0	2.57306 Hartree
87	B2	0	2.70728 Hartree
88	A1	0	2.88113 Hartree
89	B2	0	3.79115 Hartree
90	A1	0	3.83181 Hartree
91	E	0	4.32092 Hartree
92	E	0	4.32092 Hartree
93	A1	0	4.38076 Hartree
94	A1	0	6.41090 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	Cl	2.00572
2	F	-0.41705
3	F	-0.41705
4	F	-0.41705
5	F	-0.41705
6	F	-0.33752

Natural Atomic Orbitals

Display Range		- / 94
Orbital	Description	Occupancy	Energy	Actions
1	Cl1 Cor(1s)	1.999999927	-101.840933561 Hartree
2	Cl1 Cor(2s)	1.999991480	-9.948220689 Hartree
3	Cl1 Val(3s)	1.810428065	-0.919864829 Hartree
4	Cl1 Ryd(4s)	0.007193507	2.576837119 Hartree
5	Cl1 Ryd(5s)	0.000006416	4.361121280 Hartree
6	Cl1 Cor(2p)	1.999981908	-7.590965057 Hartree
7	Cl1 Val(3p)	0.906893191	-0.412403863 Hartree
8	Cl1 Ryd(4p)	0.008613712	0.510974040 Hartree
9	Cl1 Cor(2p)	1.999981908	-7.590965057 Hartree
10	Cl1 Val(3p)	0.906893191	-0.412403863 Hartree
11	Cl1 Ryd(4p)	0.008613712	0.510974040 Hartree
12	Cl1 Cor(2p)	1.999982999	-7.584519274 Hartree
13	Cl1 Val(3p)	1.215268556	-0.456967754 Hartree
14	Cl1 Ryd(4p)	0.012289550	0.408859433 Hartree
15	Cl1 Ryd(3d)	0.018406706	0.683890600 Hartree
16	Cl1 Ryd(3d)	0.015064222	0.690379779 Hartree
17	Cl1 Ryd(3d)	0.015064222	0.690379779 Hartree
18	Cl1 Ryd(3d)	0.036231737	0.924992371 Hartree
19	Cl1 Ryd(3d)	0.033373814	0.887921013 Hartree
20	F2 Cor(1s)	1.999999336	-24.741164749 Hartree
21	F2 Val(2s)	1.955749310	-1.142186757 Hartree
22	F2 Ryd(3s)	0.000862579	1.753241595 Hartree
23	F2 Ryd(4s)	0.000217240	3.617562609 Hartree
24	F2 Val(2p)	1.961429366	-0.438030238 Hartree
25	F2 Ryd(3p)	0.000561104	1.269193883 Hartree
26	F2 Val(2p)	1.532107771	-0.440868676 Hartree
27	F2 Ryd(3p)	0.000336049	1.803296320 Hartree
28	F2 Val(2p)	1.959319171	-0.438889031 Hartree
29	F2 Ryd(3p)	0.000349813	1.267567839 Hartree
30	F2 Ryd(3d)	0.001670291	1.850816715 Hartree
31	F2 Ryd(3d)	0.000047176	1.806354389 Hartree
32	F2 Ryd(3d)	0.001586331	1.857089289 Hartree
33	F2 Ryd(3d)	0.002082748	2.057525196 Hartree
34	F2 Ryd(3d)	0.000733015	1.913082389 Hartree
35	F3 Cor(1s)	1.999999336	-24.741164749 Hartree
36	F3 Val(2s)	1.955749310	-1.142186757 Hartree
37	F3 Ryd(3s)	0.000862579	1.753241595 Hartree
38	F3 Ryd(4s)	0.000217240	3.617562609 Hartree
39	F3 Val(2p)	1.532107771	-0.440868676 Hartree
40	F3 Ryd(3p)	0.000336049	1.803296320 Hartree
41	F3 Val(2p)	1.961429366	-0.438030238 Hartree
42	F3 Ryd(3p)	0.000561104	1.269193883 Hartree
43	F3 Val(2p)	1.959319171	-0.438889031 Hartree
44	F3 Ryd(3p)	0.000349813	1.267567839 Hartree
45	F3 Ryd(3d)	0.001670291	1.850816715 Hartree
46	F3 Ryd(3d)	0.001586331	1.857089289 Hartree
47	F3 Ryd(3d)	0.000047176	1.806354389 Hartree
48	F3 Ryd(3d)	0.002082748	2.057525196 Hartree
49	F3 Ryd(3d)	0.000733015	1.913082389 Hartree
50	F4 Cor(1s)	1.999999336	-24.741164749 Hartree
51	F4 Val(2s)	1.955749310	-1.142186757 Hartree
52	F4 Ryd(3s)	0.000862579	1.753241595 Hartree
53	F4 Ryd(4s)	0.000217240	3.617562609 Hartree
54	F4 Val(2p)	1.532107771	-0.440868676 Hartree
55	F4 Ryd(3p)	0.000336049	1.803296320 Hartree
56	F4 Val(2p)	1.961429366	-0.438030238 Hartree
57	F4 Ryd(3p)	0.000561104	1.269193883 Hartree
58	F4 Val(2p)	1.959319171	-0.438889031 Hartree
59	F4 Ryd(3p)	0.000349813	1.267567839 Hartree
60	F4 Ryd(3d)	0.001670291	1.850816715 Hartree
61	F4 Ryd(3d)	0.001586331	1.857089289 Hartree
62	F4 Ryd(3d)	0.000047176	1.806354389 Hartree
63	F4 Ryd(3d)	0.002082748	2.057525196 Hartree
64	F4 Ryd(3d)	0.000733015	1.913082389 Hartree
65	F5 Cor(1s)	1.999999336	-24.741164749 Hartree
66	F5 Val(2s)	1.955749310	-1.142186757 Hartree
67	F5 Ryd(3s)	0.000862579	1.753241595 Hartree
68	F5 Ryd(4s)	0.000217240	3.617562609 Hartree
69	F5 Val(2p)	1.961429366	-0.438030238 Hartree
70	F5 Ryd(3p)	0.000561104	1.269193883 Hartree
71	F5 Val(2p)	1.532107771	-0.440868676 Hartree
72	F5 Ryd(3p)	0.000336049	1.803296320 Hartree
73	F5 Val(2p)	1.959319171	-0.438889031 Hartree
74	F5 Ryd(3p)	0.000349813	1.267567839 Hartree
75	F5 Ryd(3d)	0.001670291	1.850816715 Hartree
76	F5 Ryd(3d)	0.000047176	1.806354389 Hartree
77	F5 Ryd(3d)	0.001586331	1.857089289 Hartree
78	F5 Ryd(3d)	0.002082748	2.057525196 Hartree
79	F5 Ryd(3d)	0.000733015	1.913082389 Hartree
80	F6 Cor(1s)	1.999999272	-24.791579086 Hartree
81	F6 Val(2s)	1.957194123	-1.184565543 Hartree
82	F6 Ryd(3s)	0.005130053	1.729168233 Hartree
83	F6 Ryd(4s)	0.000190528	3.490819547 Hartree
84	F6 Val(2p)	1.971894302	-0.480368595 Hartree
85	F6 Ryd(3p)	0.000738239	1.247329815 Hartree
86	F6 Val(2p)	1.971894302	-0.480368595 Hartree
87	F6 Ryd(3p)	0.000738239	1.247329815 Hartree
88	F6 Val(2p)	1.421004575	-0.483209574 Hartree
89	F6 Ryd(3p)	0.000895425	1.908347161 Hartree
90	F6 Ryd(3d)	0.000083692	1.771850198 Hartree
91	F6 Ryd(3d)	0.002066743	1.825230793 Hartree
92	F6 Ryd(3d)	0.002066743	1.825230793 Hartree
93	F6 Ryd(3d)	0.000097649	1.827412622 Hartree
94	F6 Ryd(3d)	0.003522095	2.137931060 Hartree

Natural Hybrid Orbitals

Display Range		- / 94
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)Cl1 s(100.00%)	1.999999927	-101.840933561 Hartree
2	CR(2)Cl1 s(100.00%)	1.999991480	-9.948220689 Hartree
3	CR(3)Cl1 s(0.00%)p1.00(100.00%)	1.999981908	-7.590965057 Hartree
4	CR(4)Cl1 s(0.00%)p1.00(100.00%)	1.999981908	-7.590965057 Hartree
5	CR(5)Cl1 s(0.00%)p1.00(100.00%)	1.999982999	-7.584519274 Hartree
6	CR(1)F2 s(100.00%)	1.999999336	-24.741164749 Hartree
7	CR(1)F3 s(100.00%)	1.999999336	-24.741164749 Hartree
8	CR(1)F4 s(100.00%)	1.999999336	-24.741164749 Hartree
9	CR(1)F5 s(100.00%)	1.999999336	-24.741164749 Hartree
10	CR(1)F6 s(100.00%)	1.999999272	-24.791579086 Hartree
11	LP(1)Cl1 s(80.68%)p0.24(19.27%)d0.00(0.05%)	1.998033928	-0.851305794 Hartree
12	LP(1)F2 s(87.31%)p0.15(12.68%)d0.00(0.00%)	1.998082435	-1.041448578 Hartree
13	LP(2)F2 s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.962878484	-0.439068310 Hartree
14	LP(3)F2 s(4.71%)p20.22(95.22%)d0.01(0.07%)	1.958897368	-0.472516279 Hartree
15	LP(1)F3 s(87.31%)p0.15(12.68%)d0.00(0.00%)	1.998082435	-1.041448578 Hartree
16	LP(2)F3 s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.962878484	-0.439068310 Hartree
17	LP(3)F3 s(4.71%)p20.22(95.22%)d0.01(0.07%)	1.958897368	-0.472516279 Hartree
18	LP(1)F4 s(87.31%)p0.15(12.68%)d0.00(0.00%)	1.998082435	-1.041448578 Hartree
19	LP(2)F4 s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.962878484	-0.439068310 Hartree
20	LP(3)F4 s(4.71%)p20.22(95.22%)d0.01(0.07%)	1.958897368	-0.472516279 Hartree
21	LP(1)F5 s(87.31%)p0.15(12.68%)d0.00(0.00%)	1.998082435	-1.041448578 Hartree
22	LP(2)F5 s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.962878484	-0.439068310 Hartree
23	LP(3)F5 s(4.71%)p20.22(95.22%)d0.01(0.07%)	1.958897368	-0.472516279 Hartree
24	LP(1)F6 s(93.41%)p0.07(6.59%)d0.00(0.00%)	1.998066769	-1.125156801 Hartree
25	LP(2)F6 s(0.00%)p1.00(99.91%)d0.00(0.09%)	1.973677402	-0.481647298 Hartree
26	LP(3)F6 s(0.00%)p1.00(99.91%)d0.00(0.09%)	1.973677402	-0.481647298 Hartree
27	BD(1)Cl1(F2) 1s(3.07%)p19.24(59.11%)d12.32(37.82%)	0.563895164	0.108759862 Hartree
28	BD(1)F2(Cl1) 2s(7.97%)p11.53(91.86%)d0.02(0.18%)	1.494501464	-0.510240169 Hartree
29	BD(1)Cl1(F3) 1s(3.07%)p19.24(59.11%)d12.32(37.82%)	0.563895164	0.108759862 Hartree
30	BD(1)F3(Cl1) 3s(7.97%)p11.53(91.86%)d0.02(0.18%)	1.494501464	-0.510240169 Hartree
31	BD(1)Cl1(F4) 1s(3.07%)p19.24(59.11%)d12.32(37.82%)	0.563895164	0.108759862 Hartree
32	BD(1)F4(Cl1) 4s(7.97%)p11.53(91.86%)d0.02(0.18%)	1.494501464	-0.510240169 Hartree
33	BD(1)Cl1(F5) 1s(3.07%)p19.24(59.11%)d12.32(37.82%)	0.563895164	0.108759862 Hartree
34	BD(1)F5(Cl1) 5s(7.97%)p11.53(91.86%)d0.02(0.18%)	1.494501464	-0.510240169 Hartree
35	BD(1)Cl1(F6) 1s(11.45%)p5.09(58.31%)d2.64(30.24%)	0.671385140	-0.061129953 Hartree
36	BD(1)F6(Cl1) 6s(6.60%)p14.11(93.15%)d0.04(0.24%)	1.383230466	-0.541462737 Hartree
37	RY(1)Cl1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.018406706	0.683890600 Hartree
38	RY(2)Cl1 s(0.00%)p1.00(14.04%)d6.12(85.96%)	0.015026853	0.617172920 Hartree
39	RY(3)Cl1 s(0.00%)p1.00(14.04%)d6.12(85.96%)	0.015026853	0.617172920 Hartree
40	RY(4)Cl1 s(0.00%)p1.00(86.11%)d0.16(13.89%)	0.007476194	0.583292430 Hartree
41	RY(5)Cl1 s(0.00%)p1.00(86.11%)d0.16(13.89%)	0.007476194	0.583292430 Hartree
42	RY(6)Cl1 s(21.34%)p3.37(71.99%)d0.31(6.68%)	0.005722629	1.054589487 Hartree
43	RY(7)Cl1 s(74.28%)p0.18(13.71%)d0.16(12.01%)	0.000204075	2.029008947 Hartree
44	RY(8)Cl1 s(99.97%)p0.00(0.00%)d0.00(0.02%)	0.000001371	4.353665708 Hartree
45	RY(1)F2 s(78.01%)p0.27(20.80%)d0.02(1.19%)	0.001077097	2.221197525 Hartree
46	RY(2)F2 s(0.00%)p1.00(73.39%)d0.36(26.61%)	0.000726848	1.490682570 Hartree
47	RY(3)F2 s(7.84%)p10.59(83.02%)d1.17(9.14%)	0.000385041	1.481786884 Hartree
48	RY(4)F2 s(56.51%)p0.09(5.31%)d0.68(38.18%)	0.000199594	2.665615025 Hartree
49	RY(5)F2 s(10.87%)p1.01(10.99%)d7.19(78.14%)	0.000149785	2.027947840 Hartree
50	RY(6)F2 s(0.00%)p1.00(24.31%)d3.11(75.69%)	0.000067599	1.646214365 Hartree
51	RY(7)F2 s(12.21%)p1.33(16.19%)d5.86(71.60%)	0.000034194	1.963844874 Hartree
52	RY(8)F2 s(0.00%)p1.00(2.37%)d41.20(97.63%)	0.000035005	1.790506123 Hartree
53	RY(9)F2 s(2.89%)p1.64(4.74%)d32.01(92.37%)	0.000015459	2.142258891 Hartree
54	RY(10)F2 s(31.69%)p1.87(59.18%)d0.29(9.13%)	0.000001590	1.768974760 Hartree
55	RY(1)F3 s(78.01%)p0.27(20.80%)d0.02(1.19%)	0.001077097	2.221197525 Hartree
56	RY(2)F3 s(0.00%)p1.00(73.39%)d0.36(26.61%)	0.000726848	1.490682570 Hartree
57	RY(3)F3 s(7.84%)p10.59(83.02%)d1.17(9.14%)	0.000385041	1.481786884 Hartree
58	RY(4)F3 s(56.51%)p0.09(5.31%)d0.68(38.18%)	0.000199594	2.665615025 Hartree
59	RY(5)F3 s(10.87%)p1.01(10.99%)d7.19(78.14%)	0.000149785	2.027947840 Hartree
60	RY(6)F3 s(0.00%)p1.00(24.31%)d3.11(75.69%)	0.000067599	1.646214365 Hartree
61	RY(7)F3 s(0.00%)p1.00(2.37%)d41.20(97.63%)	0.000035005	1.790506123 Hartree
62	RY(8)F3 s(12.21%)p1.33(16.19%)d5.86(71.60%)	0.000034194	1.963844874 Hartree
63	RY(9)F3 s(2.89%)p1.64(4.74%)d32.01(92.37%)	0.000015459	2.142258890 Hartree
64	RY(10)F3 s(31.69%)p1.87(59.18%)d0.29(9.13%)	0.000001590	1.768974759 Hartree
65	RY(1)F4 s(78.01%)p0.27(20.80%)d0.02(1.19%)	0.001077097	2.221197525 Hartree
66	RY(2)F4 s(0.00%)p1.00(73.39%)d0.36(26.61%)	0.000726848	1.490682570 Hartree
67	RY(3)F4 s(7.84%)p10.59(83.02%)d1.17(9.14%)	0.000385041	1.481786884 Hartree
68	RY(4)F4 s(56.51%)p0.09(5.31%)d0.68(38.18%)	0.000199594	2.665615025 Hartree
69	RY(5)F4 s(10.87%)p1.01(10.99%)d7.19(78.14%)	0.000149785	2.027947840 Hartree
70	RY(6)F4 s(0.00%)p1.00(24.31%)d3.11(75.69%)	0.000067599	1.646214365 Hartree
71	RY(7)F4 s(0.00%)p1.00(2.37%)d41.20(97.63%)	0.000035005	1.790506123 Hartree
72	RY(8)F4 s(12.21%)p1.33(16.19%)d5.86(71.60%)	0.000034194	1.963844874 Hartree
73	RY(9)F4 s(2.89%)p1.64(4.74%)d32.01(92.37%)	0.000015459	2.142258890 Hartree
74	RY(10)F4 s(31.69%)p1.87(59.18%)d0.29(9.13%)	0.000001590	1.768974759 Hartree
75	RY(1)F5 s(78.01%)p0.27(20.80%)d0.02(1.19%)	0.001077097	2.221197525 Hartree
76	RY(2)F5 s(0.00%)p1.00(73.39%)d0.36(26.61%)	0.000726848	1.490682570 Hartree
77	RY(3)F5 s(7.84%)p10.59(83.02%)d1.17(9.14%)	0.000385041	1.481786884 Hartree
78	RY(4)F5 s(56.51%)p0.09(5.31%)d0.68(38.18%)	0.000199594	2.665615025 Hartree
79	RY(5)F5 s(10.87%)p1.01(10.99%)d7.19(78.14%)	0.000149785	2.027947840 Hartree
80	RY(6)F5 s(0.00%)p1.00(24.31%)d3.11(75.69%)	0.000067599	1.646214365 Hartree
81	RY(7)F5 s(12.21%)p1.33(16.19%)d5.86(71.60%)	0.000034194	1.963844874 Hartree
82	RY(8)F5 s(0.00%)p1.00(2.37%)d41.20(97.63%)	0.000035005	1.790506123 Hartree
83	RY(9)F5 s(2.89%)p1.64(4.74%)d32.01(92.37%)	0.000015459	2.142258890 Hartree
84	RY(10)F5 s(31.69%)p1.87(59.18%)d0.29(9.13%)	0.000001590	1.768974759 Hartree
85	RY(1)F6 s(87.11%)p0.15(12.89%)d0.00(0.00%)	0.006407999	2.252769816 Hartree
86	RY(2)F6 s(0.00%)p1.00(77.13%)d0.30(22.87%)	0.000921664	1.453780797 Hartree
87	RY(3)F6 s(0.00%)p1.00(77.13%)d0.30(22.87%)	0.000921664	1.453780797 Hartree
88	RY(4)F6 s(63.87%)p0.39(24.68%)d0.18(11.45%)	0.000205002	2.443739634 Hartree
89	RY(5)F6 s(0.00%)p1.00(22.96%)d3.36(77.04%)	0.000100218	1.620058514 Hartree
90	RY(6)F6 s(0.00%)p1.00(22.96%)d3.36(77.04%)	0.000100218	1.620058514 Hartree
91	RY(7)F6 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000097649	1.827412622 Hartree
92	RY(8)F6 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000083692	1.771850198 Hartree
93	RY(9)F6 s(15.82%)p0.01(0.17%)d5.31(84.01%)	0.000023520	2.474482900 Hartree
94	RY(10)F6 s(33.19%)p1.88(62.51%)d0.13(4.30%)	0.000003043	2.094118071 Hartree

Natural Bond Orbitals

Display Range		- / 94
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)Cl1	9	1.999999927	-101.840933561 Hartree
2	CR(2)Cl1	10	1.999991480	-9.948220689 Hartree
3	CR(3)Cl1	11	1.999981908	-7.590965057 Hartree
4	CR(4)Cl1	12	1.999981908	-7.590965057 Hartree
5	CR(5)Cl1	13	1.999982999	-7.584519274 Hartree
6	CR(1)F2	14	1.999999336	-24.741164749 Hartree
7	CR(1)F3	15	1.999999336	-24.741164749 Hartree
8	CR(1)F4	16	1.999999336	-24.741164749 Hartree
9	CR(1)F5	17	1.999999336	-24.741164749 Hartree
10	CR(1)F6	18	1.999999272	-24.791579086 Hartree
11	LP(1)Cl1	19	1.998033928	-0.851305794 Hartree
12	LP(1)F2	20	1.998082435	-1.041448578 Hartree
13	LP(2)F2	21	1.962878484	-0.439068310 Hartree
14	LP(3)F2	22	1.958897368	-0.472516279 Hartree
15	LP(1)F3	23	1.998082435	-1.041448578 Hartree
16	LP(2)F3	24	1.962878484	-0.439068310 Hartree
17	LP(3)F3	25	1.958897368	-0.472516279 Hartree
18	LP(1)F4	26	1.998082435	-1.041448578 Hartree
19	LP(2)F4	27	1.962878484	-0.439068310 Hartree
20	LP(3)F4	28	1.958897368	-0.472516279 Hartree
21	LP(1)F5	29	1.998082435	-1.041448578 Hartree
22	LP(2)F5	30	1.962878484	-0.439068310 Hartree
23	LP(3)F5	31	1.958897368	-0.472516279 Hartree
24	LP(1)F6	32	1.998066769	-1.125156801 Hartree
25	LP(2)F6	33	1.973677402	-0.481647298 Hartree
26	LP(3)F6	34	1.973677402	-0.481647298 Hartree
27	BD(1)Cl1-F2	35, 36	1.841766602	-0.607630526 Hartree
28	BD(1)Cl1-F3	37, 38	1.841766602	-0.607630526 Hartree
29	BD(1)Cl1-F4	39, 40	1.841766602	-0.607630526 Hartree
30	BD(1)Cl1-F5	41, 42	1.841766602	-0.607630526 Hartree
31	BD(1)Cl1-F6	43, 44	1.819886025	-0.696332569 Hartree
32	BD*(1)Cl1-F2		0.216630026	0.206150219 Hartree
33	BD*(1)Cl1-F3		0.216630026	0.206150219 Hartree
34	BD*(1)Cl1-F4		0.216630026	0.206150219 Hartree
35	BD*(1)Cl1-F5		0.216630026	0.206150219 Hartree
36	BD*(1)Cl1-F6		0.234729581	0.093739880 Hartree
37	RY(1)Cl1	45	0.018406706	0.683890600 Hartree
38	RY(2)Cl1	46	0.015026853	0.617172920 Hartree
39	RY(3)Cl1	47	0.015026853	0.617172920 Hartree
40	RY(4)Cl1	48	0.007476194	0.583292430 Hartree
41	RY(5)Cl1	49	0.007476194	0.583292430 Hartree
42	RY(6)Cl1	50	0.005722629	1.054589487 Hartree
43	RY(7)Cl1	51	0.000204075	2.029008947 Hartree
44	RY(8)Cl1	52	0.000001371	4.353665708 Hartree
45	RY(1)F2	53	0.001077097	2.221197525 Hartree
46	RY(2)F2	54	0.000726848	1.490682570 Hartree
47	RY(3)F2	55	0.000385041	1.481786884 Hartree
48	RY(4)F2	56	0.000199594	2.665615025 Hartree
49	RY(5)F2	57	0.000149785	2.027947840 Hartree
50	RY(6)F2	58	0.000067599	1.646214365 Hartree
51	RY(7)F2	59	0.000034194	1.963844874 Hartree
52	RY(8)F2	60	0.000035005	1.790506123 Hartree
53	RY(9)F2	61	0.000015459	2.142258891 Hartree
54	RY(10)F2	62	0.000001590	1.768974760 Hartree
55	RY(1)F3	63	0.001077097	2.221197525 Hartree
56	RY(2)F3	64	0.000726848	1.490682570 Hartree
57	RY(3)F3	65	0.000385041	1.481786884 Hartree
58	RY(4)F3	66	0.000199594	2.665615025 Hartree
59	RY(5)F3	67	0.000149785	2.027947840 Hartree
60	RY(6)F3	68	0.000067599	1.646214365 Hartree
61	RY(7)F3	69	0.000035005	1.790506123 Hartree
62	RY(8)F3	70	0.000034194	1.963844874 Hartree
63	RY(9)F3	71	0.000015459	2.142258890 Hartree
64	RY(10)F3	72	0.000001590	1.768974759 Hartree
65	RY(1)F4	73	0.001077097	2.221197525 Hartree
66	RY(2)F4	74	0.000726848	1.490682570 Hartree
67	RY(3)F4	75	0.000385041	1.481786884 Hartree
68	RY(4)F4	76	0.000199594	2.665615025 Hartree
69	RY(5)F4	77	0.000149785	2.027947840 Hartree
70	RY(6)F4	78	0.000067599	1.646214365 Hartree
71	RY(7)F4	79	0.000035005	1.790506123 Hartree
72	RY(8)F4	80	0.000034194	1.963844874 Hartree
73	RY(9)F4	81	0.000015459	2.142258890 Hartree
74	RY(10)F4	82	0.000001590	1.768974759 Hartree
75	RY(1)F5	83	0.001077097	2.221197525 Hartree
76	RY(2)F5	84	0.000726848	1.490682570 Hartree
77	RY(3)F5	85	0.000385041	1.481786884 Hartree
78	RY(4)F5	86	0.000199594	2.665615025 Hartree
79	RY(5)F5	87	0.000149785	2.027947840 Hartree
80	RY(6)F5	88	0.000067599	1.646214365 Hartree
81	RY(7)F5	89	0.000034194	1.963844874 Hartree
82	RY(8)F5	90	0.000035005	1.790506123 Hartree
83	RY(9)F5	91	0.000015459	2.142258890 Hartree
84	RY(10)F5	92	0.000001590	1.768974759 Hartree
85	RY(1)F6	93	0.006407999	2.252769816 Hartree
86	RY(2)F6	94	0.000921664	1.453780797 Hartree
87	RY(3)F6	95	0.000921664	1.453780797 Hartree
88	RY(4)F6	96	0.000205002	2.443739634 Hartree
89	RY(5)F6	97	0.000100218	1.620058514 Hartree
90	RY(6)F6	98	0.000100218	1.620058514 Hartree
91	RY(7)F6	99	0.000097649	1.827412622 Hartree
92	RY(8)F6	100	0.000083692	1.771850198 Hartree
93	RY(9)F6	101	0.000023520	2.474482900 Hartree
94	RY(10)F6	102	0.000003043	2.094118071 Hartree

Quote

COMMON SENSE IS NOT SO COMMON. -- VOLTAIRE

WebMO Job Summary

324201: ClF5, Natural Bond Orbitals 6.0/NRT - 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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