WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	H3P
Symmetry	C3
Basis	6-31G(d)
RB3LYP Energy	-343.140280388 Hartree
Dipole Moment	0.9615 Debye
Server	batch (498890)
CPU time	3.4 sec

Rotational Constants

Molecular Orbitals

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Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-77.07973 Hartree
2	-	2	-6.55522 Hartree
3	-	2	-4.71694 Hartree
4	-	2	-4.71693 Hartree
5	-	2	-4.71262 Hartree
6	-	2	-0.64864 Hartree
7	-	2	-0.38792 Hartree
8	-	2	-0.38792 Hartree
9	-	2	-0.27578 Hartree
10	-	0	0.03204 Hartree
11	-	0	0.03204 Hartree
12	-	0	0.11615 Hartree
13	-	0	0.28154 Hartree
14	-	0	0.28154 Hartree
15	-	0	0.30085 Hartree
16	-	0	0.38523 Hartree
17	-	0	0.66313 Hartree
18	-	0	0.66313 Hartree
19	-	0	0.67811 Hartree
20	-	0	0.67811 Hartree
21	-	0	0.68503 Hartree
22	-	0	0.93388 Hartree
23	-	0	1.14521 Hartree
24	-	0	1.14521 Hartree
25	-	0	3.40493 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	P	0.01575
2	H	-0.00525
3	H	-0.00525
4	H	-0.00525

Natural Atomic Orbitals

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Orbital	Description	Occupancy	Energy	Actions
1	P1 Cor(1S)	1.999999936	-76.433549752 Hartree
2	P1 Cor(2S)	1.999301500	-7.017227876 Hartree
3	P1 Val(3S)	1.589192222	-0.528119147 Hartree
4	P1 Ryd(4S)	0.001774787	0.479340648 Hartree
5	P1 Ryd(5S)	0.000000013	3.369172917 Hartree
6	P1 Cor(2p)	1.999945113	-4.711633822 Hartree
7	P1 Val(3p)	0.928898185	-0.117812235 Hartree
8	P1 Ryd(4p)	0.003270353	0.281933201 Hartree
9	P1 Cor(2p)	1.999945113	-4.711633699 Hartree
10	P1 Val(3p)	0.928898581	-0.117812439 Hartree
11	P1 Ryd(4p)	0.003270367	0.281933198 Hartree
12	P1 Cor(2p)	1.999903882	-4.707946170 Hartree
13	P1 Val(3p)	1.493547818	-0.145392271 Hartree
14	P1 Ryd(4p)	0.009484227	0.296522139 Hartree
15	P1 Ryd(3d)	0.003821990	0.749733320 Hartree
16	P1 Ryd(3d)	0.009213504	0.812918730 Hartree
17	P1 Ryd(3d)	0.009213500	0.812917698 Hartree
18	P1 Ryd(3d)	0.003821993	0.749733934 Hartree
19	P1 Ryd(3d)	0.000744190	0.679093135 Hartree
20	H2 Val(1S)	1.004395137	-0.127440918 Hartree
21	H2 Ryd(2S)	0.000855779	0.768195601 Hartree
22	H3 Val(1S)	1.004395123	-0.127440905 Hartree
23	H3 Ryd(2S)	0.000855782	0.768195477 Hartree
24	H4 Val(1S)	1.004395123	-0.127440905 Hartree
25	H4 Ryd(2S)	0.000855782	0.768195477 Hartree

Natural Hybrid Orbitals

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Orbital	Description	Occupancy	Energy	Actions
1	BD(1)P1(H2) 1s(15.08%)p5.57(84.00%)d0.06(0.92%)	0.995043072	-0.134503111 Hartree
2	BD(1)H2(P1) 2s(100.00%)	1.004392097	-0.126758866 Hartree
3	BD(1)P1(H3) 1s(15.08%)p5.57(84.00%)d0.06(0.92%)	0.995043085	-0.134503159 Hartree
4	BD(1)H3(P1) 3s(100.00%)	1.004392083	-0.126758849 Hartree
5	BD(1)P1(H4) 1s(15.08%)p5.57(84.00%)d0.06(0.92%)	0.995043085	-0.134503159 Hartree
6	BD(1)H4(P1) 4s(100.00%)	1.004392083	-0.126758849 Hartree
7	CR(1)P1 s(100.00%)	1.999999936	-76.433550543 Hartree
8	CR(2)P1 s(100.00%)p0.00(0.00%)	1.999301663	-7.016835168 Hartree
9	CR(3)P1 s(0.00%)p1.00(100.00%)	1.999945246	-4.711642864 Hartree
10	CR(4)P1 s(0.00%)p1.00(100.00%)	1.999945246	-4.711642742 Hartree
11	CR(5)P1 s(0.00%)p1.00(100.00%)	1.999904858	-4.707936148 Hartree
12	LP(1)P1 s(54.79%)p0.82(45.18%)d0.00(0.03%)	1.999980805	-0.445579716 Hartree
13	RY*(1)P1 s(0.66%)p99.99(88.68%)d16.11(10.66%)	0.000023441	0.340919557 Hartree
14	RY*(2)P1 s(99.99%)p0.00(0.01%)d0.00(0.00%)	0.000000011	3.368580056 Hartree
15	RY*(3)P1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000001637	0.273322224 Hartree
16	RY*(4)P1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000001637	0.273322213 Hartree
17	RY*(5)P1 s(99.23%)p0.01(0.77%)d0.00(0.00%)	0.000000468	0.478943725 Hartree
18	RY*(6)P1 s(0.00%)p1.00(0.40%)d99.99(99.60%)	0.000002670	0.740516373 Hartree
19	RY*(7)P1 s(0.00%)p1.00(0.98%)d99.99(99.02%)	0.000003048	0.799068309 Hartree
20	RY*(8)P1 s(0.00%)p1.00(0.97%)d99.99(99.03%)	0.000003012	0.797781312 Hartree
21	RY*(9)P1 s(0.00%)p1.00(0.41%)d99.99(99.59%)	0.000002706	0.741802952 Hartree
22	RY*(10)P1 s(0.09%)p99.99(10.61%)d99.99(89.30%)	0.000001648	0.638611396 Hartree
23	RY*(1)H2 s(100.00%)	0.000858819	0.767513549 Hartree
24	RY*(1)H3 s(100.00%)	0.000858821	0.767513422 Hartree
25	RY*(1)H4 s(100.00%)	0.000858821	0.767513422 Hartree

Natural Bond Orbitals

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Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)P1-H2	471, 472	1.996917738	-0.482960423 Hartree
2	BD(1)P1-H3	473, 474	1.996917721	-0.482960487 Hartree
3	BD(1)P1-H4	475, 476	1.996917721	-0.482960487 Hartree
4	CR(1)P1	477	1.999999936	-76.433550543 Hartree
5	CR(2)P1	478	1.999301663	-7.016835168 Hartree
6	CR(3)P1	479	1.999945246	-4.711642864 Hartree
7	CR(4)P1	480	1.999945246	-4.711642742 Hartree
8	CR(5)P1	481	1.999904858	-4.707936148 Hartree
9	LP(1)P1	482	1.999980805	-0.445579716 Hartree
10	RY*(1)P1	483	0.000023441	0.340919557 Hartree
11	RY*(2)P1	484	0.000000011	3.368580056 Hartree
12	RY*(3)P1	485	0.000001637	0.273322224 Hartree
13	RY*(4)P1	486	0.000001637	0.273322213 Hartree
14	RY*(5)P1	487	0.000000468	0.478943725 Hartree
15	RY*(6)P1	488	0.000002670	0.740516373 Hartree
16	RY*(7)P1	489	0.000003048	0.799068309 Hartree
17	RY*(8)P1	490	0.000003012	0.797781312 Hartree
18	RY*(9)P1	491	0.000002706	0.741802952 Hartree
19	RY*(10)P1	492	0.000001648	0.638611396 Hartree
20	RY*(1)H2	493	0.000858819	0.767513549 Hartree
21	RY*(1)H3	494	0.000858821	0.767513422 Hartree
22	RY*(1)H4	495	0.000858821	0.767513422 Hartree
23	BD*(1)P1-H2		0.002517431	0.221698446 Hartree
24	BD*(1)P1-H3		0.002517447	0.221698479 Hartree
25	BD*(1)P1-H4		0.002517447	0.221698479 Hartree

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