WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	ClF
Symmetry	C*V
Basis	6-31G(d)
RB3LYP Energy	-559.942750832 Hartree
Dipole Moment	0.9786 Debye
Server	batch (294179)
CPU time	1.1 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	0.0000000	0.00000000000
b	14.8218359	0.49440322812
c	14.8218359	0.49440322812

Partial Charges

Atom	Symbol	Charge
1	F	-0.282289
2	Cl	0.282289

Molecular Orbitals

Display Range		- / 34
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-101.63069 Hartree
2	-	2	-24.74414 Hartree
3	-	2	-9.54053 Hartree
4	-	2	-7.31065 Hartree
5	-	2	-7.29209 Hartree
6	-	2	-7.29209 Hartree
7	-	2	-1.21866 Hartree
8	-	2	-0.83310 Hartree
9	-	2	-0.52314 Hartree
10	-	2	-0.46713 Hartree
11	-	2	-0.46713 Hartree
12	-	2	-0.32854 Hartree
13	-	2	-0.32854 Hartree
14	-	0	-0.12148 Hartree
15	-	0	0.32012 Hartree
16	-	0	0.38367 Hartree
17	-	0	0.41869 Hartree
18	-	0	0.41869 Hartree
19	-	0	0.74342 Hartree
20	-	0	0.74342 Hartree
21	-	0	0.81952 Hartree
22	-	0	0.81973 Hartree
23	-	0	0.86615 Hartree
24	-	0	1.12563 Hartree
25	-	0	1.24288 Hartree
26	-	0	1.24288 Hartree
27	-	0	1.57382 Hartree
28	-	0	1.82429 Hartree
29	-	0	1.82431 Hartree
30	-	0	1.90396 Hartree
31	-	0	1.90396 Hartree
32	-	0	2.45167 Hartree
33	-	0	3.72105 Hartree
34	-	0	4.23969 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	F	-0.30697
2	Cl	0.30697

Natural Atomic Orbitals

Display Range		- / 34
Orbital	Description	Occupancy	Energy	Actions
1	F1 Cor(1s)	1.999999052	-24.744069657 Hartree
2	F1 Val(2s)	1.946039858	-1.131578791 Hartree
3	F1 Ryd(3s)	0.000831142	1.713482075 Hartree
4	F1 Ryd(4s)	0.000017352	3.243827539 Hartree
5	F1 Val(2p)	1.995248957	-0.429688129 Hartree
6	F1 Ryd(3p)	0.000074224	1.183175714 Hartree
7	F1 Val(2p)	1.995248957	-0.429688129 Hartree
8	F1 Ryd(3p)	0.000074224	1.183175714 Hartree
9	F1 Val(2p)	1.361622943	-0.418778378 Hartree
10	F1 Ryd(3p)	0.000056820	1.401295076 Hartree
11	F1 Ryd(3d)	0.000000000	1.821342469 Hartree
12	F1 Ryd(3d)	0.001629036	1.822956849 Hartree
13	F1 Ryd(3d)	0.001629036	1.822956849 Hartree
14	F1 Ryd(3d)	0.000000000	1.821360009 Hartree
15	F1 Ryd(3d)	0.004498003	2.065709238 Hartree
16	Cl2 Cor(1s)	1.999999985	-101.625395542 Hartree
17	Cl2 Cor(2s)	1.999996542	-9.545476260 Hartree
18	Cl2 Val(3s)	1.936148461	-0.817259094 Hartree
19	Cl2 Ryd(4s)	0.004729639	0.377858462 Hartree
20	Cl2 Ryd(5s)	0.000000156	4.222940946 Hartree
21	Cl2 Cor(2p)	1.999998892	-7.292048346 Hartree
22	Cl2 Val(3p)	1.999096289	-0.362242530 Hartree
23	Cl2 Ryd(4p)	0.000531199	0.427508962 Hartree
24	Cl2 Cor(2p)	1.999998892	-7.292048346 Hartree
25	Cl2 Val(3p)	1.999096289	-0.362242530 Hartree
26	Cl2 Ryd(4p)	0.000531199	0.427508962 Hartree
27	Cl2 Cor(2p)	1.999986062	-7.310702672 Hartree
28	Cl2 Val(3p)	0.734438973	-0.295255202 Hartree
29	Cl2 Ryd(4p)	0.006402237	0.482030937 Hartree
30	Cl2 Ryd(3d)	0.000000000	0.822464068 Hartree
31	Cl2 Ryd(3d)	0.003421404	0.871512712 Hartree
32	Cl2 Ryd(3d)	0.003421404	0.871512712 Hartree
33	Cl2 Ryd(3d)	0.000000000	0.822681378 Hartree
34	Cl2 Ryd(3d)	0.005232775	1.140778575 Hartree

Natural Hybrid Orbitals

Display Range		- / 34
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)F1 s(100.00%)	1.999999052	-24.744069657 Hartree
2	CR(1)Cl2 s(100.00%)	1.999999985	-101.625395542 Hartree
3	CR(2)Cl2 s(100.00%)	1.999996542	-9.545476260 Hartree
4	CR(3)Cl2 s(0.00%)p1.00(100.00%)	1.999998892	-7.292048346 Hartree
5	CR(4)Cl2 s(0.00%)p1.00(100.00%)	1.999998892	-7.292048346 Hartree
6	CR(5)Cl2 s(0.00%)p1.00(100.00%)	1.999986062	-7.310702672 Hartree
7	LP(1)F1 s(92.24%)p0.08(7.76%)d0.00(0.00%)	1.999821537	-1.066459622 Hartree
8	LP(2)F1 s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.996594959	-0.430661649 Hartree
9	LP(3)F1 s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.996594959	-0.430661649 Hartree
10	LP(1)Cl2 s(95.19%)p0.05(4.81%)d0.00(0.00%)	1.999951178	-0.806312715 Hartree
11	LP(2)Cl2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	1.999643225	-0.362483425 Hartree
12	LP(3)Cl2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	1.999643225	-0.362483425 Hartree
13	BD(1)F1(Cl2) 1s(7.78%)p11.81(91.88%)d0.04(0.34%)	1.313185312	-0.483702246 Hartree
14	BD(1)Cl2(F1) 2s(5.39%)p17.42(93.86%)d0.14(0.76%)	0.686815081	-0.284439067 Hartree
15	RY(1)F1 s(0.00%)p1.00(20.77%)d3.81(79.23%)	0.000357257	1.674493450 Hartree
16	RY(2)F1 s(0.00%)p1.00(20.77%)d3.81(79.23%)	0.000357257	1.674493450 Hartree
17	RY(3)F1 s(67.96%)p0.09(6.34%)d0.38(25.70%)	0.000048852	1.695277011 Hartree
18	RY(4)F1 s(9.08%)p5.01(45.46%)d5.01(45.47%)	0.000010167	1.964777839 Hartree
19	RY(5)F1 s(52.91%)p0.41(21.87%)d0.48(25.22%)	0.000000217	1.679526992 Hartree
20	RY(6)F1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.821342469 Hartree
21	RY(7)F1 s(70.03%)p0.38(26.70%)d0.05(3.27%)	0.000000032	3.084536784 Hartree
22	RY(8)F1 s(0.00%)p1.00(79.30%)d0.26(20.70%)	0.000000001	1.332612632 Hartree
23	RY(9)F1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.821360009 Hartree
24	RY(10)F1 s(0.00%)p1.00(79.30%)d0.26(20.70%)	0.000000001	1.332612632 Hartree
25	RY(1)Cl2 s(0.00%)p1.00(0.55%)d99.99(99.45%)	0.003405464	0.862590532 Hartree
26	RY(2)Cl2 s(0.00%)p1.00(0.55%)d99.99(99.45%)	0.003405464	0.862590532 Hartree
27	RY(3)Cl2 s(57.54%)p0.37(21.15%)d0.37(21.32%)	0.000178897	0.736481054 Hartree
28	RY(4)Cl2 s(5.09%)p5.66(28.79%)d13.00(66.12%)	0.000007071	0.880097312 Hartree
29	RY(5)Cl2 s(0.00%)p1.00(99.45%)d0.01(0.55%)	0.000000202	0.436672037 Hartree
30	RY(6)Cl2 s(69.34%)p0.42(28.94%)d0.02(1.72%)	0.000000015	2.453683075 Hartree
31	RY(7)Cl2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.822464068 Hartree
32	RY(8)Cl2 s(67.45%)p0.33(22.45%)d0.15(10.09%)	0.000000000	2.131584965 Hartree
33	RY(9)Cl2 s(0.00%)p1.00(99.45%)d0.01(0.55%)	0.000000202	0.436672037 Hartree
34	RY(10)Cl2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.822681378 Hartree

Natural Bond Orbitals

Display Range		- / 34
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)F1	297	1.999999052	-24.744069657 Hartree
2	CR(1)Cl2	298	1.999999985	-101.625395542 Hartree
3	CR(2)Cl2	299	1.999996542	-9.545476260 Hartree
4	CR(3)Cl2	300	1.999998892	-7.292048346 Hartree
5	CR(4)Cl2	301	1.999998892	-7.292048346 Hartree
6	CR(5)Cl2	302	1.999986062	-7.310702672 Hartree
7	LP(1)F1	303	1.999821537	-1.066459622 Hartree
8	LP(2)F1	304	1.996594959	-0.430661649 Hartree
9	LP(3)F1	305	1.996594959	-0.430661649 Hartree
10	LP(1)Cl2	306	1.999951178	-0.806312715 Hartree
11	LP(2)Cl2	307	1.999643225	-0.362483425 Hartree
12	LP(3)Cl2	308	1.999643225	-0.362483425 Hartree
13	BD(1)F1-Cl2	309, 310	2.000000000	-0.702178423 Hartree
14	BD*(1)F1-Cl2		0.000000393	-0.065962890 Hartree
15	RY(1)F1	311	0.000357257	1.674493450 Hartree
16	RY(2)F1	312	0.000357257	1.674493450 Hartree
17	RY(3)F1	313	0.000048852	1.695277011 Hartree
18	RY(4)F1	314	0.000010167	1.964777839 Hartree
19	RY(5)F1	315	0.000000217	1.679526992 Hartree
20	RY(6)F1	316	0.000000000	1.821342469 Hartree
21	RY(7)F1	317	0.000000032	3.084536784 Hartree
22	RY(8)F1	318	0.000000001	1.332612632 Hartree
23	RY(9)F1	319	0.000000000	1.821360009 Hartree
24	RY(10)F1	320	0.000000001	1.332612632 Hartree
25	RY(1)Cl2	321	0.003405464	0.862590532 Hartree
26	RY(2)Cl2	322	0.003405464	0.862590532 Hartree
27	RY(3)Cl2	323	0.000178897	0.736481054 Hartree
28	RY(4)Cl2	324	0.000007071	0.880097312 Hartree
29	RY(5)Cl2	325	0.000000202	0.436672037 Hartree
30	RY(6)Cl2	326	0.000000015	2.453683075 Hartree
31	RY(7)Cl2	327	0.000000000	0.822464068 Hartree
32	RY(8)Cl2	328	0.000000000	2.131584965 Hartree
33	RY(9)Cl2	329	0.000000202	0.436672037 Hartree
34	RY(10)Cl2	330	0.000000000	0.822681378 Hartree

Quote

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WebMO Job Summary

286409: FCl, 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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