WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	F3N
Symmetry	C3V
Basis	6-31G(d)
RB3LYP Energy	-354.0713107 Hartree
Dipole Moment	0.0950 Debye
Server	batch (498888)
CPU time	3.8 sec

Rotational Constants

Molecular Orbitals

Display Range		- / 60
Orbital	Symmetry	Occupancy	Energy	Actions
1	E	2	-24.76572 Hartree
2	E	2	-24.76572 Hartree
3	A1	2	-24.76572 Hartree
4	A1	2	-14.62709 Hartree
5	A1	2	-1.35870 Hartree
6	E	2	-1.23345 Hartree
7	E	2	-1.23345 Hartree
8	A1	2	-0.81873 Hartree
9	E	2	-0.61984 Hartree
10	E	2	-0.61984 Hartree
11	A1	2	-0.57101 Hartree
12	E	2	-0.47940 Hartree
13	E	2	-0.47940 Hartree
14	E	2	-0.43594 Hartree
15	E	2	-0.43594 Hartree
16	A2	2	-0.42227 Hartree
17	A1	2	-0.35153 Hartree
18	E	0	0.01958 Hartree
19	E	0	0.01958 Hartree
20	A1	0	0.02258 Hartree
21	E	0	0.58306 Hartree
22	E	0	0.58306 Hartree
23	A1	0	0.61684 Hartree
24	A1	0	0.66975 Hartree
25	E	0	1.01707 Hartree
26	E	0	1.01707 Hartree
27	E	0	1.04367 Hartree
28	E	0	1.04367 Hartree
29	A1	0	1.05575 Hartree
30	A1	0	1.22730 Hartree
31	A2	0	1.30393 Hartree
32	E	0	1.31074 Hartree
33	E	0	1.31074 Hartree
34	E	0	1.35994 Hartree
35	E	0	1.35994 Hartree
36	A1	0	1.41554 Hartree
37	E	0	1.53149 Hartree
38	E	0	1.53149 Hartree
39	A1	0	1.75694 Hartree
40	A2	0	1.81598 Hartree
41	E	0	1.82055 Hartree
42	E	0	1.82055 Hartree
43	E	0	1.84346 Hartree
44	E	0	1.84346 Hartree
45	E	0	2.07326 Hartree
46	E	0	2.07326 Hartree
47	A2	0	2.08574 Hartree
48	E	0	2.10590 Hartree
49	E	0	2.10590 Hartree
50	A1	0	2.12815 Hartree
51	E	0	2.57313 Hartree
52	E	0	2.57313 Hartree
53	A1	0	2.61043 Hartree
54	E	0	2.94693 Hartree
55	E	0	2.94693 Hartree
56	A1	0	2.99526 Hartree
57	A1	0	3.54785 Hartree
58	E	0	3.96265 Hartree
59	E	0	3.96265 Hartree
60	A1	0	5.04320 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	N	0.66004
2	F	-0.22001
3	F	-0.22001
4	F	-0.22001

Natural Atomic Orbitals

Display Range		- / 60
Orbital	Description	Occupancy	Energy	Actions
1	N1 Cor(1S)	1.999955728	-14.560963349 Hartree
2	N1 Val(2S)	1.604493893	-0.733683954 Hartree
3	N1 Ryd(3S)	0.010221929	1.603485592 Hartree
4	N1 Ryd(4S)	0.000133251	4.007421938 Hartree
5	N1 Val(2p)	0.699897678	-0.270800734 Hartree
6	N1 Ryd(3p)	0.008460715	0.701805615 Hartree
7	N1 Val(2p)	0.699897678	-0.270800734 Hartree
8	N1 Ryd(3p)	0.008460715	0.701805615 Hartree
9	N1 Val(2p)	1.288365942	-0.323672815 Hartree
10	N1 Ryd(3p)	0.004677839	0.702836627 Hartree
11	N1 Ryd(3d)	0.002988041	2.171376592 Hartree
12	N1 Ryd(3d)	0.003397765	2.212572757 Hartree
13	N1 Ryd(3d)	0.003397765	2.212572757 Hartree
14	N1 Ryd(3d)	0.002988041	2.171376592 Hartree
15	N1 Ryd(3d)	0.002618820	2.044331038 Hartree
16	F2 Cor(1S)	1.999960468	-24.555635993 Hartree
17	F2 Val(2S)	1.897546341	-1.314981199 Hartree
18	F2 Ryd(3S)	0.002113078	1.536110125 Hartree
19	F2 Ryd(4S)	0.000191935	3.361873549 Hartree
20	F2 Val(2p)	1.940237261	-0.450681617 Hartree
21	F2 Ryd(3p)	0.000258301	1.228989098 Hartree
22	F2 Val(2p)	1.518996752	-0.442733846 Hartree
23	F2 Ryd(3p)	0.000541641	1.515560667 Hartree
24	F2 Val(2p)	1.854500333	-0.446944383 Hartree
25	F2 Ryd(3p)	0.000410871	1.271131983 Hartree
26	F2 Ryd(3d)	0.001272520	1.968445826 Hartree
27	F2 Ryd(3d)	0.000254256	1.890096811 Hartree
28	F2 Ryd(3d)	0.001616934	2.207277943 Hartree
29	F2 Ryd(3d)	0.001355116	2.374340055 Hartree
30	F2 Ryd(3d)	0.000758928	1.965360082 Hartree
31	F3 Cor(1S)	1.999960468	-24.555635993 Hartree
32	F3 Val(2S)	1.897546341	-1.314981199 Hartree
33	F3 Ryd(3S)	0.002113078	1.536110125 Hartree
34	F3 Ryd(4S)	0.000191935	3.361873549 Hartree
35	F3 Val(2p)	1.624306879	-0.444720789 Hartree
36	F3 Ryd(3p)	0.000470806	1.443917775 Hartree
37	F3 Val(2p)	1.834927133	-0.448694675 Hartree
38	F3 Ryd(3p)	0.000329136	1.300631990 Hartree
39	F3 Val(2p)	1.854500333	-0.446944383 Hartree
40	F3 Ryd(3p)	0.000410871	1.271131983 Hartree
41	F3 Ryd(3d)	0.001334467	2.272866498 Hartree
42	F3 Ryd(3d)	0.001276265	2.127982660 Hartree
43	F3 Ryd(3d)	0.000594925	1.969392094 Hartree
44	F3 Ryd(3d)	0.001293169	2.069919383 Hartree
45	F3 Ryd(3d)	0.000758928	1.965360082 Hartree
46	F4 Cor(1S)	1.999960468	-24.555635993 Hartree
47	F4 Val(2S)	1.897546341	-1.314981199 Hartree
48	F4 Ryd(3S)	0.002113078	1.536110125 Hartree
49	F4 Ryd(4S)	0.000191935	3.361873549 Hartree
50	F4 Val(2p)	1.624306879	-0.444720789 Hartree
51	F4 Ryd(3p)	0.000470806	1.443917775 Hartree
52	F4 Val(2p)	1.834927133	-0.448694675 Hartree
53	F4 Ryd(3p)	0.000329136	1.300631990 Hartree
54	F4 Val(2p)	1.854500333	-0.446944383 Hartree
55	F4 Ryd(3p)	0.000410871	1.271131983 Hartree
56	F4 Ryd(3d)	0.001334467	2.272866498 Hartree
57	F4 Ryd(3d)	0.001276265	2.127982660 Hartree
58	F4 Ryd(3d)	0.000594925	1.969392094 Hartree
59	F4 Ryd(3d)	0.001293169	2.069919383 Hartree
60	F4 Ryd(3d)	0.000758928	1.965360082 Hartree

Natural Hybrid Orbitals

Display Range		- / 60
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)N1(F2) 1s(12.19%)p7.17(87.46%)d0.03(0.36%)	0.769917676	-0.312161605 Hartree
2	BD(1)F2(N1) 2s(14.50%)p5.89(85.34%)d0.01(0.16%)	1.318570044	-0.554501947 Hartree
3	BD(1)N1(F3) 1s(12.19%)p7.17(87.46%)d0.03(0.36%)	0.769917676	-0.312161605 Hartree
4	BD(1)F3(N1) 3s(14.50%)p5.89(85.34%)d0.01(0.16%)	1.318570044	-0.554501947 Hartree
5	BD(1)N1(F4) 1s(12.19%)p7.17(87.46%)d0.03(0.36%)	0.769917676	-0.312161605 Hartree
6	BD(1)F4(N1) 4s(14.50%)p5.89(85.34%)d0.01(0.16%)	1.318570044	-0.554501947 Hartree
7	CR(1)N1 s(100.00%)	1.999955724	-14.560861574 Hartree
8	CR(1)F2 s(100.00%)	1.999960342	-24.555988136 Hartree
9	CR(1)F3 s(100.00%)	1.999960342	-24.555988136 Hartree
10	CR(1)F4 s(100.00%)	1.999960342	-24.555988136 Hartree
11	LP(1)N1 s(64.12%)p0.56(35.85%)d0.00(0.03%)	1.998760198	-0.615733954 Hartree
12	LP(1)F2 s(83.57%)p0.20(16.43%)d0.00(0.00%)	1.996371416	-1.178800569 Hartree
13	LP(2)F2 s(1.99%)p49.22(97.96%)d0.03(0.05%)	1.960270267	-0.467644235 Hartree
14	LP(3)F2 s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.941473619	-0.451312760 Hartree
15	LP(1)F3 s(83.57%)p0.20(16.43%)d0.00(0.00%)	1.996371416	-1.178800569 Hartree
16	LP(2)F3 s(1.99%)p49.22(97.96%)d0.03(0.05%)	1.960270267	-0.467644235 Hartree
17	LP(3)F3 s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.941473619	-0.451312760 Hartree
18	LP(1)F4 s(83.57%)p0.20(16.43%)d0.00(0.00%)	1.996371416	-1.178800569 Hartree
19	LP(2)F4 s(1.99%)p49.22(97.96%)d0.03(0.05%)	1.960270267	-0.467644235 Hartree
20	LP(3)F4 s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.941473619	-0.451312760 Hartree
21	RY*(1)N1 s(0.00%)p1.00(87.99%)d0.14(12.01%)	0.009113031	0.906703112 Hartree
22	RY*(2)N1 s(0.00%)p1.00(87.99%)d0.14(12.01%)	0.009113031	0.906703112 Hartree
23	RY*(3)N1 s(54.15%)p0.49(26.37%)d0.36(19.48%)	0.005664562	1.431395907 Hartree
24	RY*(4)N1 s(0.00%)p1.00(5.45%)d17.33(94.55%)	0.002466435	1.917420584 Hartree
25	RY*(5)N1 s(0.00%)p1.00(5.45%)d17.33(94.55%)	0.002466435	1.917420584 Hartree
26	RY*(6)N1 s(8.39%)p5.34(44.80%)d5.58(46.82%)	0.001631057	1.488741068 Hartree
27	RY*(7)N1 s(0.00%)p1.00(7.08%)d13.12(92.92%)	0.000515805	2.245190853 Hartree
28	RY*(8)N1 s(0.00%)p1.00(7.08%)d13.12(92.92%)	0.000515805	2.245190853 Hartree
29	RY*(9)N1 s(46.69%)p0.61(28.38%)d0.53(24.93%)	0.000000298	1.496862298 Hartree
30	RY*(10)N1 s(90.10%)p0.01(1.17%)d0.10(8.73%)	0.000000391	3.927115508 Hartree
31	RY*(1)F2 s(63.69%)p0.38(24.50%)d0.19(11.81%)	0.001940520	1.926003043 Hartree
32	RY*(2)F2 s(27.93%)p2.40(66.99%)d0.18(5.09%)	0.000596695	1.717663485 Hartree
33	RY*(3)F2 s(0.00%)p1.00(50.40%)d0.98(49.60%)	0.000329392	1.655844134 Hartree
34	RY*(4)F2 s(0.00%)p1.00(41.52%)d1.41(58.48%)	0.000218456	1.600681298 Hartree
35	RY*(5)F2 s(11.52%)p0.41(4.76%)d7.27(83.72%)	0.000209260	2.057968741 Hartree
36	RY*(6)F2 s(9.85%)p0.85(8.33%)d8.31(81.82%)	0.000057949	1.837054805 Hartree
37	RY*(7)F2 s(26.79%)p0.22(6.01%)d2.51(67.20%)	0.000012693	2.986734080 Hartree
38	RY*(8)F2 s(35.80%)p0.60(21.47%)d1.19(42.74%)	0.000001561	2.421249736 Hartree
39	RY*(9)F2 s(24.37%)p2.80(68.22%)d0.30(7.41%)	0.000001649	1.281619983 Hartree
40	RY*(10)F2 s(0.00%)p1.00(8.15%)d11.28(91.85%)	0.000000871	1.831637445 Hartree
41	RY*(1)F3 s(63.69%)p0.38(24.50%)d0.19(11.81%)	0.001940520	1.926003043 Hartree
42	RY*(2)F3 s(27.93%)p2.40(66.99%)d0.18(5.09%)	0.000596695	1.717663485 Hartree
43	RY*(3)F3 s(0.00%)p1.00(50.40%)d0.98(49.60%)	0.000329392	1.655844134 Hartree
44	RY*(4)F3 s(11.33%)p0.47(5.36%)d7.35(83.31%)	0.000209410	2.050505252 Hartree
45	RY*(5)F3 s(0.19%)p99.99(40.92%)d99.99(58.89%)	0.000218306	1.608144787 Hartree
46	RY*(6)F3 s(9.85%)p0.85(8.33%)d8.31(81.82%)	0.000057949	1.837054805 Hartree
47	RY*(7)F3 s(61.35%)p0.45(27.73%)d0.18(10.93%)	0.000005682	2.909790472 Hartree
48	RY*(8)F3 s(0.11%)p74.69(8.44%)d99.99(91.45%)	0.000000874	1.828852216 Hartree
49	RY*(9)F3 s(25.36%)p2.56(64.82%)d0.39(9.82%)	0.000002563	1.189906038 Hartree
50	RY*(10)F3 s(0.14%)p20.53(2.86%)d99.99(97.00%)	0.000007655	2.592692518 Hartree
51	RY*(1)F4 s(63.69%)p0.38(24.50%)d0.19(11.81%)	0.001940520	1.926003043 Hartree
52	RY*(2)F4 s(27.93%)p2.40(66.99%)d0.18(5.09%)	0.000596695	1.717663485 Hartree
53	RY*(3)F4 s(0.00%)p1.00(50.40%)d0.98(49.60%)	0.000329392	1.655844134 Hartree
54	RY*(4)F4 s(11.33%)p0.47(5.36%)d7.35(83.31%)	0.000209410	2.050505252 Hartree
55	RY*(5)F4 s(0.19%)p99.99(40.92%)d99.99(58.89%)	0.000218306	1.608144787 Hartree
56	RY*(6)F4 s(9.85%)p0.85(8.33%)d8.31(81.82%)	0.000057949	1.837054805 Hartree
57	RY*(7)F4 s(61.35%)p0.45(27.73%)d0.18(10.93%)	0.000005682	2.909790472 Hartree
58	RY*(8)F4 s(0.11%)p74.69(8.44%)d99.99(91.45%)	0.000000874	1.828852216 Hartree
59	RY*(9)F4 s(25.36%)p2.56(64.82%)d0.39(9.82%)	0.000002563	1.189906038 Hartree
60	RY*(10)F4 s(0.14%)p20.53(2.86%)d99.99(97.00%)	0.000007655	2.592692518 Hartree

Natural Bond Orbitals

Display Range		- / 60
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)N1-F2	302, 303	1.991868136	-0.911544436 Hartree
2	BD(1)N1-F3	304, 305	1.991868136	-0.911544436 Hartree
3	BD(1)N1-F4	306, 307	1.991868137	-0.911544436 Hartree
4	CR(1)N1	308	1.999955724	-14.560861574 Hartree
5	CR(1)F2	309	1.999960342	-24.555988136 Hartree
6	CR(1)F3	310	1.999960341	-24.555988123 Hartree
7	CR(1)F4	311	1.999960342	-24.555988136 Hartree
8	LP(1)N1	312	1.998760198	-0.615733954 Hartree
9	LP(1)F2	313	1.996371416	-1.178800569 Hartree
10	LP(2)F2	314	1.960270267	-0.467644235 Hartree
11	LP(3)F2	315	1.941473619	-0.451312760 Hartree
12	LP(1)F3	316	1.996371414	-1.178800568 Hartree
13	LP(2)F3	317	1.960270267	-0.467644235 Hartree
14	LP(3)F3	318	1.941473619	-0.451312760 Hartree
15	LP(1)F4	319	1.996371416	-1.178800569 Hartree
16	LP(2)F4	320	1.960270267	-0.467644235 Hartree
17	LP(3)F4	321	1.941473619	-0.451312760 Hartree
18	RY*(1)N1	322	0.009113031	0.906703112 Hartree
19	RY*(2)N1	323	0.009113031	0.906703112 Hartree
20	RY*(3)N1	324	0.005664562	1.431395907 Hartree
21	RY*(4)N1	325	0.002466435	1.917420584 Hartree
22	RY*(5)N1	326	0.002466435	1.917420584 Hartree
23	RY*(6)N1	327	0.001631057	1.488741068 Hartree
24	RY*(7)N1	328	0.000515805	2.245190853 Hartree
25	RY*(8)N1	329	0.000515805	2.245190853 Hartree
26	RY*(9)N1	330	0.000000298	1.496862298 Hartree
27	RY*(10)N1	331	0.000000391	3.927115508 Hartree
28	RY*(1)F2	332	0.001940520	1.926003043 Hartree
29	RY*(2)F2	333	0.000596695	1.717663485 Hartree
30	RY*(3)F2	334	0.000329392	1.655844134 Hartree
31	RY*(4)F2	335	0.000218456	1.600681298 Hartree
32	RY*(5)F2	336	0.000209260	2.057968741 Hartree
33	RY*(6)F2	337	0.000057949	1.837054805 Hartree
34	RY*(7)F2	338	0.000012693	2.986734080 Hartree
35	RY*(8)F2	339	0.000001561	2.421249736 Hartree
36	RY*(9)F2	340	0.000001649	1.281619983 Hartree
37	RY*(10)F2	341	0.000000871	1.831637445 Hartree
38	RY*(1)F3	342	0.001940520	1.926003043 Hartree
39	RY*(2)F3	343	0.000596695	1.717663485 Hartree
40	RY*(3)F3	344	0.000329392	1.655844134 Hartree
41	RY*(4)F3	345	0.000209410	2.050505252 Hartree
42	RY*(5)F3	346	0.000218306	1.608144787 Hartree
43	RY*(6)F3	347	0.000057949	1.837054805 Hartree
44	RY*(7)F3	348	0.000005682	2.909790472 Hartree
45	RY*(8)F3	349	0.000000874	1.828852216 Hartree
46	RY*(9)F3	350	0.000002563	1.189906038 Hartree
47	RY*(10)F3	351	0.000007655	2.592692518 Hartree
48	RY*(1)F4	352	0.001940520	1.926003043 Hartree
49	RY*(2)F4	353	0.000596695	1.717663485 Hartree
50	RY*(3)F4	354	0.000329392	1.655844134 Hartree
51	RY*(4)F4	355	0.000209410	2.050505252 Hartree
52	RY*(5)F4	356	0.000218306	1.608144787 Hartree
53	RY*(6)F4	357	0.000057949	1.837054805 Hartree
54	RY*(7)F4	358	0.000005682	2.909790472 Hartree
55	RY*(8)F4	359	0.000000874	1.828852216 Hartree
56	RY*(9)F4	360	0.000002563	1.189906038 Hartree
57	RY*(10)F4	361	0.000007655	2.592692518 Hartree
58	BD*(1)N1-F2		0.096619583	0.044880884 Hartree
59	BD*(1)N1-F3		0.096619583	0.044880884 Hartree
60	BD*(1)N1-F4		0.096619583	0.044880884 Hartree

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