WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	CH2F2
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-238.973200798 Hartree
Dipole Moment	1.7172 Debye
Server	batch (453879)
CPU time	3 sec

Rotational Constants

Molecular Orbitals

Display Range		- / 49
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-24.69902 Hartree
2	B2	2	-24.69902 Hartree
3	A1	2	-10.34282 Hartree
4	A1	2	-1.24101 Hartree
5	B2	2	-1.18557 Hartree
6	A1	2	-0.70166 Hartree
7	B1	2	-0.54150 Hartree
8	A1	2	-0.53668 Hartree
9	B2	2	-0.53128 Hartree
10	A2	2	-0.40954 Hartree
11	A1	2	-0.40187 Hartree
12	B2	2	-0.39062 Hartree
13	B1	2	-0.33753 Hartree
14	A1	0	0.10730 Hartree
15	B2	0	0.12982 Hartree
16	B1	0	0.15582 Hartree
17	A1	0	0.17211 Hartree
18	A1	0	0.48348 Hartree
19	B2	0	0.49471 Hartree
20	B1	0	0.59930 Hartree
21	A1	0	0.74441 Hartree
22	B1	0	0.79789 Hartree
23	A1	0	0.87045 Hartree
24	B2	0	1.08410 Hartree
25	A1	0	1.11226 Hartree
26	A2	0	1.17056 Hartree
27	A1	0	1.17137 Hartree
28	B2	0	1.34653 Hartree
29	B1	0	1.39083 Hartree
30	A2	0	1.43492 Hartree
31	A1	0	1.44673 Hartree
32	B2	0	1.65445 Hartree
33	A1	0	1.75550 Hartree
34	B1	0	1.76614 Hartree
35	B2	0	1.80461 Hartree
36	A2	0	1.85699 Hartree
37	A1	0	1.99127 Hartree
38	B2	0	2.00915 Hartree
39	B1	0	2.03948 Hartree
40	A1	0	2.16042 Hartree
41	B2	0	2.16089 Hartree
42	B1	0	2.43344 Hartree
43	A2	0	2.43816 Hartree
44	A1	0	2.63514 Hartree
45	B2	0	2.98279 Hartree
46	A1	0	2.99812 Hartree
47	B2	0	4.00565 Hartree
48	A1	0	4.23103 Hartree
49	A1	0	4.32703 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	0.42072
2	F	-0.37655
3	F	-0.37655
4	H	0.16619
5	H	0.16619

Natural Atomic Orbitals

Display Range		- / 49
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994616	-10.342779008 Hartree
2	C1 Val(2s)	1.031227526	-0.260673344 Hartree
3	C1 Ryd(3s)	0.004773016	1.075346937 Hartree
4	C1 Ryd(4s)	0.000082049	4.014424880 Hartree
5	C1 Val(2p)	1.194340892	-0.119576304 Hartree
6	C1 Ryd(3p)	0.001893007	0.616194774 Hartree
7	C1 Val(2p)	0.530303031	-0.061503335 Hartree
8	C1 Ryd(3p)	0.010211750	0.530674737 Hartree
9	C1 Val(2p)	0.789732435	-0.090591228 Hartree
10	C1 Ryd(3p)	0.005114318	0.543314645 Hartree
11	C1 Ryd(3d)	0.001752841	1.850603649 Hartree
12	C1 Ryd(3d)	0.002874393	2.121165119 Hartree
13	C1 Ryd(3d)	0.002637858	2.232761139 Hartree
14	C1 Ryd(3d)	0.002952240	2.205568914 Hartree
15	C1 Ryd(3d)	0.001389365	1.941249782 Hartree
16	F2 Cor(1s)	1.999999045	-24.698998013 Hartree
17	F2 Val(2s)	1.854480649	-1.040091674 Hartree
18	F2 Ryd(3s)	0.000625414	1.985291609 Hartree
19	F2 Ryd(4s)	0.000005269	3.539322832 Hartree
20	F2 Val(2p)	1.969615784	-0.400777830 Hartree
21	F2 Ryd(3p)	0.000589679	1.350685710 Hartree
22	F2 Val(2p)	1.721741408	-0.403302250 Hartree
23	F2 Ryd(3p)	0.000082039	1.593441881 Hartree
24	F2 Val(2p)	1.822728175	-0.400283817 Hartree
25	F2 Ryd(3p)	0.000416273	1.441065236 Hartree
26	F2 Ryd(3d)	0.001047406	1.972727030 Hartree
27	F2 Ryd(3d)	0.000601893	1.900000038 Hartree
28	F2 Ryd(3d)	0.002115181	2.309503779 Hartree
29	F2 Ryd(3d)	0.001280696	2.098593677 Hartree
30	F2 Ryd(3d)	0.001224238	1.961342181 Hartree
31	F3 Cor(1s)	1.999999045	-24.698998013 Hartree
32	F3 Val(2s)	1.854480649	-1.040091674 Hartree
33	F3 Ryd(3s)	0.000625414	1.985291609 Hartree
34	F3 Ryd(4s)	0.000005269	3.539322832 Hartree
35	F3 Val(2p)	1.969615784	-0.400777830 Hartree
36	F3 Ryd(3p)	0.000589679	1.350685710 Hartree
37	F3 Val(2p)	1.721741408	-0.403302250 Hartree
38	F3 Ryd(3p)	0.000082039	1.593441881 Hartree
39	F3 Val(2p)	1.822728175	-0.400283817 Hartree
40	F3 Ryd(3p)	0.000416273	1.441065236 Hartree
41	F3 Ryd(3d)	0.001047406	1.972727030 Hartree
42	F3 Ryd(3d)	0.000601893	1.900000038 Hartree
43	F3 Ryd(3d)	0.002115181	2.309503779 Hartree
44	F3 Ryd(3d)	0.001280696	2.098593677 Hartree
45	F3 Ryd(3d)	0.001224238	1.961342181 Hartree
46	H4 Val(1s)	0.831997860	0.035726784 Hartree
47	H4 Ryd(2s)	0.001809321	0.600034719 Hartree
48	H5 Val(1s)	0.831997860	0.035726784 Hartree
49	H5 Ryd(2s)	0.001809321	0.600034719 Hartree

Natural Hybrid Orbitals

Display Range		- / 49
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994616	-10.342779008 Hartree
2	CR(1)F2 s(100.00%)	1.999999045	-24.698998013 Hartree
3	CR(1)F3 s(100.00%)	1.999999045	-24.698998013 Hartree
4	LP(1)F2 s(73.19%)p0.37(26.80%)d0.00(0.01%)	1.993846353	-0.878205805 Hartree
5	LP(2)F2 s(0.00%)p1.00(99.92%)d0.00(0.08%)	1.971147970	-0.401722042 Hartree
6	LP(3)F2 s(0.01%)p99.99(99.90%)d8.43(0.09%)	1.934963656	-0.399812976 Hartree
7	LP(1)F3 s(73.19%)p0.37(26.80%)d0.00(0.01%)	1.993846353	-0.878205805 Hartree
8	LP(2)F3 s(0.00%)p1.00(99.92%)d0.00(0.08%)	1.971147970	-0.401722042 Hartree
9	LP(3)F3 s(0.01%)p99.99(99.90%)d8.43(0.09%)	1.934963656	-0.399812976 Hartree
10	BD(1)C1(F2) 1s(19.65%)p4.08(80.07%)d0.01(0.28%)	0.576511185	-0.071496508 Hartree
11	BD(1)F2(C1) 2s(26.79%)p2.73(73.02%)d0.01(0.18%)	1.474971120	-0.565444160 Hartree
12	BD(1)C1(F3) 1s(19.65%)p4.08(80.07%)d0.01(0.28%)	0.576511185	-0.071496508 Hartree
13	BD(1)F3(C1) 3s(26.79%)p2.73(73.02%)d0.01(0.18%)	1.474971120	-0.565444160 Hartree
14	BD(1)C1(H4) 1s(30.47%)p2.28(69.40%)d0.00(0.13%)	1.199767110	-0.167520676 Hartree
15	BD(1)H4(C1) 4s(100.00%)	0.831960050	0.039429323 Hartree
16	BD(1)C1(H5) 1s(30.47%)p2.28(69.40%)d0.00(0.13%)	1.199767110	-0.167520676 Hartree
17	BD(1)H5(C1) 5s(100.00%)	0.831960050	0.039429323 Hartree
18	RY(1)C1 s(0.00%)p1.00(91.40%)d0.09(8.60%)	0.010973213	0.642210243 Hartree
19	RY(2)C1 s(27.39%)p2.02(55.31%)d0.63(17.29%)	0.008115868	0.920509766 Hartree
20	RY(3)C1 s(0.00%)p1.00(49.44%)d1.02(50.56%)	0.003162549	1.262484261 Hartree
21	RY(4)C1 s(26.43%)p0.06(1.46%)d2.73(72.11%)	0.002100857	1.980826400 Hartree
22	RY(5)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.001752841	1.850603649 Hartree
23	RY(6)C1 s(0.00%)p1.00(9.00%)d10.11(91.00%)	0.000621370	2.091122433 Hartree
24	RY(7)C1 s(94.62%)p0.02(2.33%)d0.03(3.05%)	0.000001409	3.296462894 Hartree
25	RY(8)C1 s(48.49%)p0.84(40.70%)d0.22(10.81%)	0.000000000	1.581821874 Hartree
26	RY(9)C1 s(0.00%)p1.00(50.71%)d0.97(49.29%)	0.000000000	1.468529549 Hartree
27	RY(10)C1 s(2.82%)p0.25(0.72%)d34.25(96.47%)	0.000000022	1.982423665 Hartree
28	RY(1)F2 s(47.22%)p1.08(51.06%)d0.04(1.72%)	0.000770081	1.914600597 Hartree
29	RY(2)F2 s(0.00%)p1.00(86.15%)d0.16(13.85%)	0.000659905	1.351351359 Hartree
30	RY(3)F2 s(15.40%)p2.62(40.38%)d2.87(44.22%)	0.000134803	1.731207990 Hartree
31	RY(4)F2 s(0.00%)p1.00(8.92%)d10.22(91.08%)	0.000046888	1.869169536 Hartree
32	RY(5)F2 s(0.64%)p55.84(35.83%)d98.98(63.52%)	0.000009652	1.771704847 Hartree
33	RY(6)F2 s(2.17%)p8.06(17.52%)d36.96(80.31%)	0.000002806	1.786833667 Hartree
34	RY(7)F2 s(73.19%)p0.19(14.04%)d0.17(12.77%)	0.000000001	3.617926595 Hartree
35	RY(8)F2 s(0.00%)p1.00(5.01%)d18.94(94.99%)	0.000000000	2.003836095 Hartree
36	RY(9)F2 s(32.08%)p0.80(25.79%)d1.31(42.13%)	0.000000820	1.781741615 Hartree
37	RY(10)F2 s(29.30%)p0.53(15.65%)d1.88(55.05%)	0.000000050	2.324331084 Hartree
38	RY(1)F3 s(47.22%)p1.08(51.06%)d0.04(1.72%)	0.000770081	1.914600597 Hartree
39	RY(2)F3 s(0.00%)p1.00(86.15%)d0.16(13.85%)	0.000659905	1.351351359 Hartree
40	RY(3)F3 s(15.40%)p2.62(40.38%)d2.87(44.22%)	0.000134803	1.731207990 Hartree
41	RY(4)F3 s(0.00%)p1.00(8.92%)d10.22(91.08%)	0.000046888	1.869169536 Hartree
42	RY(5)F3 s(0.64%)p55.84(35.83%)d98.98(63.52%)	0.000009652	1.771704848 Hartree
43	RY(6)F3 s(2.17%)p8.06(17.52%)d36.96(80.31%)	0.000002806	1.786833666 Hartree
44	RY(7)F3 s(73.19%)p0.19(14.04%)d0.17(12.77%)	0.000000001	3.617925746 Hartree
45	RY(8)F3 s(0.00%)p1.00(5.01%)d18.94(94.99%)	0.000000000	2.003836095 Hartree
46	RY(9)F3 s(32.08%)p0.80(25.79%)d1.31(42.13%)	0.000000820	1.781741605 Hartree
47	RY(10)F3 s(29.30%)p0.53(15.65%)d1.88(55.05%)	0.000000050	2.324331943 Hartree
48	RY(1)H4 s(100.00%)	0.001847131	0.596332179 Hartree
49	RY(1)H5 s(100.00%)	0.001847131	0.596332179 Hartree

Natural Bond Orbitals

Display Range		- / 49
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999994616	-10.342779008 Hartree
2	CR(1)F2	2	1.999999045	-24.698998013 Hartree
3	CR(1)F3	3	1.999999045	-24.698998013 Hartree
4	LP(1)F2	4	1.993846353	-0.878205805 Hartree
5	LP(2)F2	5	1.971147970	-0.401722042 Hartree
6	LP(3)F2	6	1.934963656	-0.399812976 Hartree
7	LP(1)F3	7	1.993846353	-0.878205805 Hartree
8	LP(2)F3	8	1.971147970	-0.401722042 Hartree
9	LP(3)F3	9	1.934963656	-0.399812976 Hartree
10	BD(1)C1-F2	10, 11	1.996960801	-0.873104291 Hartree
11	BD(1)C1-F3	12, 13	1.996960801	-0.873104291 Hartree
12	BD(1)C1-H4	14, 15	1.997463124	-0.547348980 Hartree
13	BD(1)C1-H5	16, 17	1.997463124	-0.547348980 Hartree
14	BD*(1)C1-F2		0.054521504	0.236163624 Hartree
15	BD*(1)C1-F3		0.054521504	0.236163624 Hartree
16	BD*(1)C1-H4		0.034264036	0.419257627 Hartree
17	BD*(1)C1-H5		0.034264036	0.419257627 Hartree
18	RY(1)C1	18	0.010973213	0.642210243 Hartree
19	RY(2)C1	19	0.008115868	0.920509766 Hartree
20	RY(3)C1	20	0.003162549	1.262484261 Hartree
21	RY(4)C1	21	0.002100857	1.980826400 Hartree
22	RY(5)C1	22	0.001752841	1.850603649 Hartree
23	RY(6)C1	23	0.000621370	2.091122433 Hartree
24	RY(7)C1	24	0.000001409	3.296462894 Hartree
25	RY(8)C1	25	0.000000000	1.581821874 Hartree
26	RY(9)C1	26	0.000000000	1.468529549 Hartree
27	RY(10)C1	27	0.000000022	1.982423665 Hartree
28	RY(1)F2	28	0.000770081	1.914600597 Hartree
29	RY(2)F2	29	0.000659905	1.351351359 Hartree
30	RY(3)F2	30	0.000134803	1.731207990 Hartree
31	RY(4)F2	31	0.000046888	1.869169536 Hartree
32	RY(5)F2	32	0.000009652	1.771704847 Hartree
33	RY(6)F2	33	0.000002806	1.786833667 Hartree
34	RY(7)F2	34	0.000000001	3.617926595 Hartree
35	RY(8)F2	35	0.000000000	2.003836095 Hartree
36	RY(9)F2	36	0.000000820	1.781741615 Hartree
37	RY(10)F2	37	0.000000050	2.324331084 Hartree
38	RY(1)F3	38	0.000770081	1.914600597 Hartree
39	RY(2)F3	39	0.000659905	1.351351359 Hartree
40	RY(3)F3	40	0.000134803	1.731207990 Hartree
41	RY(4)F3	41	0.000046888	1.869169536 Hartree
42	RY(5)F3	42	0.000009652	1.771704848 Hartree
43	RY(6)F3	43	0.000002806	1.786833666 Hartree
44	RY(7)F3	44	0.000000001	3.617925746 Hartree
45	RY(8)F3	45	0.000000000	2.003836095 Hartree
46	RY(9)F3	46	0.000000820	1.781741605 Hartree
47	RY(10)F3	47	0.000000050	2.324331943 Hartree
48	RY(1)H4	48	0.001847131	0.596332179 Hartree
49	RY(1)H5	49	0.001847131	0.596332179 Hartree

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