WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit
Stoichiometry	H₃P
Symmetry	C3V
Basis	6-311+G(2d,p)
RB3LYP Energy	-343.176298345 Hartree
Dipole Moment	0.6769 Debye
Server	batch (306682)
CPU time	1.6 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	133.6831766	4.45919078458
b	133.6831766	4.45919078458
c	117.6335176	3.92383178632

Partial Charges

Atom	Symbol	Charge
1	P	-0.103820
2	H	0.034607
3	H	0.034607
4	H	0.034607

Molecular Orbitals

Display Range		- / 53
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-77.04766 Hartree
2	A1	2	-6.54574 Hartree
3	E	2	-4.70679 Hartree
4	E	2	-4.70679 Hartree
5	A1	2	-4.70275 Hartree
6	A1	2	-0.64943 Hartree
7	E	2	-0.38931 Hartree
8	E	2	-0.38931 Hartree
9	A1	2	-0.28152 Hartree
10	A1	0	-0.00519 Hartree
11	E	0	0.01721 Hartree
12	E	0	0.01721 Hartree
13	E	0	0.04120 Hartree
14	E	0	0.04120 Hartree
15	A1	0	0.04586 Hartree
16	A1	0	0.15399 Hartree
17	E	0	0.26919 Hartree
18	E	0	0.26919 Hartree
19	A1	0	0.28669 Hartree
20	E	0	0.30463 Hartree
21	E	0	0.30463 Hartree
22	A1	0	0.31823 Hartree
23	E	0	0.32751 Hartree
24	E	0	0.32751 Hartree
25	A1	0	0.48099 Hartree
26	A1	0	0.62399 Hartree
27	E	0	0.65232 Hartree
28	E	0	0.65232 Hartree
29	E	0	1.30110 Hartree
30	E	0	1.30110 Hartree
31	A2	0	1.30986 Hartree
32	A1	0	1.45859 Hartree
33	E	0	1.48611 Hartree
34	E	0	1.48611 Hartree
35	E	0	1.65412 Hartree
36	E	0	1.65412 Hartree
37	A1	0	1.75560 Hartree
38	E	0	1.80439 Hartree
39	E	0	1.80439 Hartree
40	A1	0	1.89322 Hartree
41	E	0	1.99834 Hartree
42	E	0	1.99834 Hartree
43	A1	0	2.07760 Hartree
44	E	0	2.15879 Hartree
45	E	0	2.15879 Hartree
46	E	0	2.68339 Hartree
47	E	0	2.68339 Hartree
48	A1	0	2.69360 Hartree
49	A1	0	7.02762 Hartree
50	A1	0	13.88191 Hartree
51	E	0	13.88828 Hartree
52	E	0	13.88828 Hartree
53	A1	0	163.16937 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	P	0.01714
2	H	-0.00571
3	H	-0.00571
4	H	-0.00571

Natural Atomic Orbitals

Display Range		- / 53
Orbital	Description	Occupancy	Energy	Actions
1	P1 Cor(1s)	1.999999975	-76.762104903 Hartree
2	P1 Cor(2s)	1.999978720	-6.830900126 Hartree
3	P1 Val(3s)	1.608069287	-0.408384616 Hartree
4	P1 Ryd(4s)	0.001448733	1.033655817 Hartree
5	P1 Ryd(5s)	0.000004398	0.295477576 Hartree
6	P1 Ryd(7s)	0.000000000	82.133165008 Hartree
7	P1 Ryd(6s)	0.000000001	85.573997713 Hartree
8	P1 Cor(2p)	1.999997924	-4.706767564 Hartree
9	P1 Val(3p)	0.923763960	-0.133291041 Hartree
10	P1 Ryd(4p)	0.001749156	0.434823558 Hartree
11	P1 Ryd(5p)	0.000000103	4.060621774 Hartree
12	P1 Ryd(7p)	0.000000008	1.454062986 Hartree
13	P1 Ryd(6p)	0.000000008	9.931223478 Hartree
14	P1 Cor(2p)	1.999997924	-4.706767564 Hartree
15	P1 Val(3p)	0.923763960	-0.133291041 Hartree
16	P1 Ryd(4p)	0.001749156	0.434823558 Hartree
17	P1 Ryd(5p)	0.000000103	4.060621774 Hartree
18	P1 Ryd(7p)	0.000000008	1.454062986 Hartree
19	P1 Ryd(6p)	0.000000008	9.931223478 Hartree
20	P1 Cor(2p)	1.999997033	-4.702833778 Hartree
21	P1 Val(3p)	1.494845145	-0.156112907 Hartree
22	P1 Ryd(4p)	0.004958110	0.457833568 Hartree
23	P1 Ryd(5p)	0.000003542	4.201169331 Hartree
24	P1 Ryd(7p)	0.000000007	1.522464344 Hartree
25	P1 Ryd(6p)	0.000000578	9.842478063 Hartree
26	P1 Ryd(3d)	0.002670295	0.684131497 Hartree
27	P1 Ryd(4d)	0.000019937	1.745594268 Hartree
28	P1 Ryd(3d)	0.007677733	0.832963716 Hartree
29	P1 Ryd(4d)	0.000000977	1.803567449 Hartree
30	P1 Ryd(3d)	0.007677733	0.832963716 Hartree
31	P1 Ryd(4d)	0.000000977	1.803567449 Hartree
32	P1 Ryd(3d)	0.002670295	0.684131497 Hartree
33	P1 Ryd(4d)	0.000019937	1.745594268 Hartree
34	P1 Ryd(3d)	0.001649242	0.536203358 Hartree
35	P1 Ryd(4d)	0.000142217	1.853194570 Hartree
36	H2 Val(1s)	1.000835515	-0.131619718 Hartree
37	H2 Ryd(2s)	0.000905664	0.534216518 Hartree
38	H2 Ryd(3s)	0.000012864	2.715451096 Hartree
39	H2 Ryd(2p)	0.000195165	1.452704127 Hartree
40	H2 Ryd(2p)	0.002212709	1.872397465 Hartree
41	H2 Ryd(2p)	0.001552353	1.597733189 Hartree
42	H3 Val(1s)	1.000835515	-0.131619718 Hartree
43	H3 Ryd(2s)	0.000905664	0.534216518 Hartree
44	H3 Ryd(3s)	0.000012864	2.715451096 Hartree
45	H3 Ryd(2p)	0.001708323	1.767474131 Hartree
46	H3 Ryd(2p)	0.000699551	1.557627462 Hartree
47	H3 Ryd(2p)	0.001552353	1.597733189 Hartree
48	H4 Val(1s)	1.000835515	-0.131619718 Hartree
49	H4 Ryd(2s)	0.000905664	0.534216518 Hartree
50	H4 Ryd(3s)	0.000012864	2.715451096 Hartree
51	H4 Ryd(2p)	0.001708323	1.767474131 Hartree
52	H4 Ryd(2p)	0.000699551	1.557627462 Hartree
53	H4 Ryd(2p)	0.001552353	1.597733189 Hartree

Natural Hybrid Orbitals

Display Range		- / 53
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)P1 s(100.00%)	1.999999975	-76.762104903 Hartree
2	CR(2)P1 s(100.00%)	1.999978720	-6.830900126 Hartree
3	CR(3)P1 s(0.00%)p1.00(100.00%)	1.999997924	-4.706767564 Hartree
4	CR(4)P1 s(0.00%)p1.00(100.00%)	1.999997924	-4.706767564 Hartree
5	CR(5)P1 s(0.00%)p1.00(100.00%)	1.999997033	-4.702833778 Hartree
6	LP(1)P1 s(56.04%)p0.78(43.88%)d0.00(0.08%)	1.998150438	-0.367282117 Hartree
7	BD(1)P1(H2) 1s(14.67%)p5.77(84.59%)d0.05(0.74%)	0.994906987	-0.138724214 Hartree
8	BD(1)H2(P1) 2s(99.69%)p0.00(0.31%)	1.004098724	-0.131757398 Hartree
9	BD(1)P1(H3) 1s(14.67%)p5.77(84.59%)d0.05(0.74%)	0.994906987	-0.138724214 Hartree
10	BD(1)H3(P1) 3s(99.69%)p0.00(0.31%)	1.004098724	-0.131757398 Hartree
11	BD(1)P1(H4) 1s(14.67%)p5.77(84.59%)d0.05(0.74%)	0.994906987	-0.138724214 Hartree
12	BD(1)H4(P1) 4s(99.69%)p0.00(0.31%)	1.004098724	-0.131757398 Hartree
13	RY(1)P1 s(60.43%)p0.48(28.72%)d0.18(10.84%)	0.000007964	0.685216944 Hartree
14	RY(2)P1 s(0.00%)p1.00(4.10%)d23.40(95.90%)	0.000001828	1.704844007 Hartree
15	RY(3)P1 s(0.00%)p1.00(4.10%)d23.40(95.90%)	0.000001828	1.704844006 Hartree
16	RY(4)P1 s(18.57%)p0.34(6.35%)d4.04(75.08%)	0.000002583	1.553087223 Hartree
17	RY(5)P1 s(84.70%)p0.10(8.86%)d0.08(6.44%)	0.000000000	1.183640664 Hartree
18	RY(6)P1 s(91.32%)p0.09(8.39%)d0.00(0.29%)	0.000000000	8.032583909 Hartree
19	RY(7)P1 s(93.74%)p0.05(5.03%)d0.01(1.23%)	0.000000000	146.280626322 Hartree
20	RY(8)P1 s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.000000000	0.429189104 Hartree
21	RY(9)P1 s(0.00%)p1.00(93.73%)d0.07(6.27%)	0.000000000	3.833809681 Hartree
22	RY(10)P1 s(0.09%)p99.99(41.11%)d99.99(58.80%)	0.000000000	1.114500824 Hartree
23	RY(11)P1 s(0.00%)p1.00(99.65%)d0.00(0.35%)	0.000000000	10.009197958 Hartree
24	RY(12)P1 s(0.21%)p99.99(99.57%)d1.04(0.22%)	0.000000000	0.754095349 Hartree
25	RY(13)P1 s(0.00%)p1.00(92.86%)d0.08(7.14%)	0.000000000	2.243300382 Hartree
26	RY(14)P1 s(0.45%)p99.99(80.07%)d42.97(19.48%)	0.000000000	8.124111299 Hartree
27	RY(15)P1 s(0.01%)p1.00(98.14%)d0.02(1.85%)	0.000000000	3.543736266 Hartree
28	RY(16)P1 s(25.16%)p2.40(60.31%)d0.58(14.54%)	0.000000000	10.777009305 Hartree
29	RY(17)P1 s(2.23%)p43.05(96.10%)d0.75(1.67%)	0.000000015	11.699133756 Hartree
30	RY(18)P1 s(6.60%)p14.02(92.52%)d0.13(0.88%)	0.000000000	3.892355576 Hartree
31	RY(19)P1 s(11.87%)p7.41(87.92%)d0.02(0.20%)	0.000000000	2.586222105 Hartree
32	RY(20)P1 s(0.00%)p1.00(0.27%)d99.99(99.73%)	0.000000000	0.671370187 Hartree
33	RY(21)P1 s(0.16%)p99.99(54.91%)d99.99(44.93%)	0.000000000	1.795815348 Hartree
34	RY(22)P1 s(0.17%)p43.89(7.42%)d99.99(92.41%)	0.000000000	1.363189812 Hartree
35	RY(23)P1 s(0.86%)p29.98(25.88%)d84.87(73.26%)	0.000000000	2.134001169 Hartree
36	RY(24)P1 s(0.00%)p1.00(0.27%)d99.99(99.73%)	0.000000000	0.671370187 Hartree
37	RY(25)P1 s(0.21%)p0.14(0.03%)d99.99(99.76%)	0.000000000	1.742094788 Hartree
38	RY(26)P1 s(3.16%)p1.93(6.11%)d28.67(90.73%)	0.000000000	0.766645786 Hartree
39	RY(1)H2 s(95.53%)p0.05(4.47%)	0.000946251	0.587282432 Hartree
40	RY(2)H2 s(3.90%)p24.65(96.10%)	0.000471736	1.775968456 Hartree
41	RY(3)H2 s(0.00%)p1.00(100.00%)	0.000195165	1.452704127 Hartree
42	RY(4)H2 s(46.77%)p1.14(53.23%)	0.000002359	2.327887937 Hartree
43	RY(5)H2 s(54.12%)p0.85(45.88%)	0.000000035	2.028797124 Hartree
44	RY(1)H3 s(95.53%)p0.05(4.47%)	0.000946251	0.587282432 Hartree
45	RY(2)H3 s(3.90%)p24.65(96.10%)	0.000471736	1.775968456 Hartree
46	RY(3)H3 s(0.00%)p1.00(100.00%)	0.000195165	1.452704127 Hartree
47	RY(4)H3 s(46.77%)p1.14(53.23%)	0.000002359	2.327887938 Hartree
48	RY(5)H3 s(54.12%)p0.85(45.88%)	0.000000035	2.028797122 Hartree
49	RY(1)H4 s(95.53%)p0.05(4.47%)	0.000946251	0.587282432 Hartree
50	RY(2)H4 s(3.90%)p24.65(96.10%)	0.000471736	1.775968456 Hartree
51	RY(3)H4 s(0.00%)p1.00(100.00%)	0.000195165	1.452704127 Hartree
52	RY(4)H4 s(46.77%)p1.14(53.23%)	0.000002359	2.327887938 Hartree
53	RY(5)H4 s(54.12%)p0.85(45.88%)	0.000000035	2.028797123 Hartree

Natural Bond Orbitals

Display Range		- / 53
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)P1	363	1.999999975	-76.762104903 Hartree
2	CR(2)P1	364	1.999978720	-6.830900126 Hartree
3	CR(3)P1	365	1.999997924	-4.706767564 Hartree
4	CR(4)P1	366	1.999997924	-4.706767564 Hartree
5	CR(5)P1	367	1.999997033	-4.702833778 Hartree
6	LP(1)P1	368	1.998150438	-0.367282117 Hartree
7	BD(1)P1-H2	369, 370	1.995495861	-0.445141459 Hartree
8	BD(1)P1-H3	371, 372	1.995495861	-0.445141459 Hartree
9	BD(1)P1-H4	373, 374	1.995495861	-0.445141459 Hartree
10	BD*(1)P1-H2		0.003509849	0.174659848 Hartree
11	BD*(1)P1-H3		0.003509849	0.174659848 Hartree
12	BD*(1)P1-H4		0.003509849	0.174659848 Hartree
13	RY(1)P1	375	0.000007964	0.685216944 Hartree
14	RY(2)P1	376	0.000001828	1.704844007 Hartree
15	RY(3)P1	377	0.000001828	1.704844006 Hartree
16	RY(4)P1	378	0.000002583	1.553087223 Hartree
17	RY(5)P1	379	0.000000000	1.183640664 Hartree
18	RY(6)P1	380	0.000000000	8.032583909 Hartree
19	RY(7)P1	381	0.000000000	146.280626322 Hartree
20	RY(8)P1	382	0.000000000	0.429189104 Hartree
21	RY(9)P1	383	0.000000000	3.833809681 Hartree
22	RY(10)P1	384	0.000000000	1.114500824 Hartree
23	RY(11)P1	385	0.000000000	10.009197958 Hartree
24	RY(12)P1	386	0.000000000	0.754095349 Hartree
25	RY(13)P1	387	0.000000000	2.243300382 Hartree
26	RY(14)P1	388	0.000000000	8.124111299 Hartree
27	RY(15)P1	389	0.000000000	3.543736266 Hartree
28	RY(16)P1	390	0.000000000	10.777009305 Hartree
29	RY(17)P1	391	0.000000015	11.699133756 Hartree
30	RY(18)P1	392	0.000000000	3.892355576 Hartree
31	RY(19)P1	393	0.000000000	2.586222105 Hartree
32	RY(20)P1	394	0.000000000	0.671370187 Hartree
33	RY(21)P1	395	0.000000000	1.795815348 Hartree
34	RY(22)P1	396	0.000000000	1.363189812 Hartree
35	RY(23)P1	397	0.000000000	2.134001169 Hartree
36	RY(24)P1	398	0.000000000	0.671370187 Hartree
37	RY(25)P1	399	0.000000000	1.742094788 Hartree
38	RY(26)P1	400	0.000000000	0.766645786 Hartree
39	RY(1)H2	401	0.000946251	0.587282432 Hartree
40	RY(2)H2	402	0.000471736	1.775968456 Hartree
41	RY(3)H2	403	0.000195165	1.452704127 Hartree
42	RY(4)H2	404	0.000002359	2.327887937 Hartree
43	RY(5)H2	405	0.000000035	2.028797124 Hartree
44	RY(1)H3	406	0.000946251	0.587282432 Hartree
45	RY(2)H3	407	0.000471736	1.775968456 Hartree
46	RY(3)H3	408	0.000195165	1.452704127 Hartree
47	RY(4)H3	409	0.000002359	2.327887938 Hartree
48	RY(5)H3	410	0.000000035	2.028797122 Hartree
49	RY(1)H4	411	0.000946251	0.587282432 Hartree
50	RY(2)H4	412	0.000471736	1.775968456 Hartree
51	RY(3)H4	413	0.000195165	1.452704127 Hartree
52	RY(4)H4	414	0.000002359	2.327887938 Hartree
53	RY(5)H4	415	0.000000035	2.028797123 Hartree

Quote

THE WORLD OF CHEMICAL REACTIONS IS LIKE A STAGE, ON WHICH SCENE AFTER SCENE IS CEASELESSLY PLAYED. THE ACTORS ON IT ARE THE ELEMENTS. -- CLEMENS WINKLER BER. 30,13(1897) (DISCOVERER OF GERMANIUM, FEB 6, 1886)