WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	H3N
Symmetry	C3
Basis	6-31G(d)
RB3LYP Energy	-56.5479474384 Hartree
Dipole Moment	1.9144 Debye
Server	batch (360846)
CPU time	1.4 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	N	-0.887419
2	H	0.295806
3	H	0.295806
4	H	0.295806

Molecular Orbitals

Display Range		- / 21
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-14.30613 Hartree
2	-	2	-0.84537 Hartree
3	-	2	-0.45215 Hartree
4	-	2	-0.45215 Hartree
5	-	2	-0.25254 Hartree
6	-	0	0.07853 Hartree
7	-	0	0.16770 Hartree
8	-	0	0.16770 Hartree
9	-	0	0.68310 Hartree
10	-	0	0.68310 Hartree
11	-	0	0.72190 Hartree
12	-	0	0.91495 Hartree
13	-	0	0.91495 Hartree
14	-	0	0.92244 Hartree
15	-	0	1.15665 Hartree
16	-	0	1.67542 Hartree
17	-	0	1.67542 Hartree
18	-	0	1.93972 Hartree
19	-	0	2.40283 Hartree
20	-	0	2.40283 Hartree
21	-	0	3.66813 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	N	-1.11263
2	H	0.37088
3	H	0.37088
4	H	0.37088

Natural Atomic Orbitals

Display Range		- / 21
Orbital	Description	Occupancy	Energy	Actions
1	N1 Cor(1s)	1.999998104	-14.306098122 Hartree
2	N1 Val(2s)	1.534108277	-0.477359915 Hartree
3	N1 Ryd(3s)	0.000608164	1.233430238 Hartree
4	N1 Ryd(4s)	0.000000012	3.607947598 Hartree
5	N1 Val(2p)	1.364950233	-0.164227317 Hartree
6	N1 Ryd(3p)	0.001488532	0.783071372 Hartree
7	N1 Val(2p)	1.364950233	-0.164227170 Hartree
8	N1 Ryd(3p)	0.001488532	0.783072003 Hartree
9	N1 Val(2p)	1.831597342	-0.215080688 Hartree
10	N1 Ryd(3p)	0.004804682	0.736274014 Hartree
11	N1 Ryd(3d)	0.000535938	2.038012322 Hartree
12	N1 Ryd(3d)	0.002602766	1.959300666 Hartree
13	N1 Ryd(3d)	0.002602766	1.959301235 Hartree
14	N1 Ryd(3d)	0.000535938	2.038012759 Hartree
15	N1 Ryd(3d)	0.002355276	1.849309184 Hartree
16	H2 Val(1s)	0.628146240	0.147261165 Hartree
17	H2 Ryd(2s)	0.000978161	0.588168706 Hartree
18	H3 Val(1s)	0.628146240	0.147261204 Hartree
19	H3 Ryd(2s)	0.000978161	0.588167238 Hartree
20	H4 Val(1s)	0.628146240	0.147261204 Hartree
21	H4 Ryd(2s)	0.000978161	0.588167238 Hartree

Natural Hybrid Orbitals

Display Range		- / 21
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)N1 s(100.00%)	1.999998104	-14.306098122 Hartree
2	LP(1)N1 s(25.74%)p2.88(74.14%)d0.00(0.12%)	1.998957214	-0.289781987 Hartree
3	BD(1)N1(H2) 1s(24.74%)p3.04(75.11%)d0.01(0.15%)	1.371223300	-0.241188027 Hartree
4	BD(1)H2(N1) 2s(100.00%)	0.628146229	0.147345924 Hartree
5	BD(1)N1(H3) 1s(24.74%)p3.04(75.11%)d0.01(0.15%)	1.371223300	-0.241188282 Hartree
6	BD(1)H3(N1) 3s(100.00%)	0.628146229	0.147345963 Hartree
7	BD(1)N1(H4) 1s(24.74%)p3.04(75.11%)d0.01(0.15%)	1.371223300	-0.241188282 Hartree
8	BD(1)H4(N1) 4s(100.00%)	0.628146229	0.147345963 Hartree
9	RY(1)N1 s(8.26%)p11.08(91.56%)d0.02(0.18%)	0.000001580	0.757444117 Hartree
10	RY(2)N1 s(68.56%)p0.10(7.10%)d0.35(24.33%)	0.000000000	2.172870699 Hartree
11	RY(3)N1 s(99.67%)p0.00(0.33%)d0.00(0.00%)	0.000000000	2.757544118 Hartree
12	RY(4)N1 s(0.00%)p1.00(96.23%)d0.04(3.77%)	0.000000000	0.857812931 Hartree
13	RY(5)N1 s(0.00%)p1.00(96.31%)d0.04(3.69%)	0.000000000	0.856595217 Hartree
14	RY(6)N1 s(0.00%)p1.00(0.04%)d99.99(99.96%)	0.000000000	2.035394345 Hartree
15	RY(7)N1 s(0.00%)p1.00(3.96%)d24.25(96.04%)	0.000000000	1.881547361 Hartree
16	RY(8)N1 s(0.00%)p1.00(3.88%)d24.75(96.12%)	0.000000000	1.882766291 Hartree
17	RY(9)N1 s(0.00%)p1.00(0.04%)d99.99(99.96%)	0.000000000	2.035394779 Hartree
18	RY(10)N1 s(23.55%)p0.05(1.09%)d3.20(75.36%)	0.000000000	1.742813020 Hartree
19	RY(1)H2 s(100.00%)	0.000978172	0.588083948 Hartree
20	RY(1)H3 s(100.00%)	0.000978172	0.588082480 Hartree
21	RY(1)H4 s(100.00%)	0.000978172	0.588082480 Hartree

Natural Bond Orbitals

Display Range		- / 21
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)N1	1	1.999998104	-14.306098122 Hartree
2	LP(1)N1	2	1.998957214	-0.289781987 Hartree
3	BD(1)N1-H2	3, 4	1.999364972	-0.570222780 Hartree
4	BD(1)N1-H3	5, 6	1.999364972	-0.570223015 Hartree
5	BD(1)N1-H4	7, 8	1.999364972	-0.570223015 Hartree
6	BD*(1)N1-H2		0.000004557	0.476380676 Hartree
7	BD*(1)N1-H3		0.000004557	0.476380695 Hartree
8	BD*(1)N1-H4		0.000004557	0.476380695 Hartree
9	RY(1)N1	9	0.000001580	0.757444117 Hartree
10	RY(2)N1	10	0.000000000	2.172870699 Hartree
11	RY(3)N1	11	0.000000000	2.757544118 Hartree
12	RY(4)N1	12	0.000000000	0.857812931 Hartree
13	RY(5)N1	13	0.000000000	0.856595217 Hartree
14	RY(6)N1	14	0.000000000	2.035394345 Hartree
15	RY(7)N1	15	0.000000000	1.881547361 Hartree
16	RY(8)N1	16	0.000000000	1.882766291 Hartree
17	RY(9)N1	17	0.000000000	2.035394779 Hartree
18	RY(10)N1	18	0.000000000	1.742813020 Hartree
19	RY(1)H2	19	0.000978172	0.588083948 Hartree
20	RY(1)H3	20	0.000978172	0.588082480 Hartree
21	RY(1)H4	21	0.000978172	0.588082480 Hartree

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