WebMO Job Summary
110086: H3N NBO/NRT, Natural Bond Orbitals 6.0/NRT - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry
H
3
N
Symmetry
C3
Basis
6-31G(d)
RB3LYP Energy
-56.5479474384 Hartree
Dipole Moment
1.9144 Debye
Server
batch (112151)
CPU time
15.9 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
292.7298847
9.76441791274
b
292.7298847
9.76441791274
c
189.7962273
6.33092068313
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
-1.11090
2
H
0.37030
3
H
0.37030
4
H
0.37030
Natural Atomic Orbitals
Display Range
-
/ 21
Orbital
Description
Occupancy
Energy
Actions
1
N1 Cor(1s)
1.999998340
-14.306103382 Hartree
2
N1 Val(2s)
1.533288256
-0.476810184 Hartree
3
N1 Ryd(3s)
0.000595209
1.232747419 Hartree
4
N1 Ryd(4s)
0.000000000
3.607851873 Hartree
5
N1 Val(2p)
1.364615600
-0.164662473 Hartree
6
N1 Ryd(3p)
0.001526349
0.780819472 Hartree
7
N1 Val(2p)
1.364615600
-0.164662328 Hartree
8
N1 Ryd(3p)
0.001526349
0.780820121 Hartree
9
N1 Val(2p)
1.831292554
-0.214915809 Hartree
10
N1 Ryd(3p)
0.004919623
0.736483388 Hartree
11
N1 Ryd(3d)
0.000519757
2.037486419 Hartree
12
N1 Ryd(3d)
0.002566893
1.960220942 Hartree
13
N1 Ryd(3d)
0.002566893
1.960221513 Hartree
14
N1 Ryd(3d)
0.000519757
2.037486856 Hartree
15
N1 Ryd(3d)
0.002349544
1.849941655 Hartree
16
H2 Val(1s)
0.628662697
0.145775610 Hartree
17
H2 Ryd(2s)
0.001037062
0.590925159 Hartree
18
H3 Val(1s)
0.628662697
0.145775648 Hartree
19
H3 Ryd(2s)
0.001037062
0.590923696 Hartree
20
H4 Val(1s)
0.628662697
0.145775648 Hartree
21
H4 Ryd(2s)
0.001037062
0.590923696 Hartree
Natural Hybrid Orbitals
Display Range
-
/ 21
Orbital
Description
Occupancy
Energy
Actions
1
CR(1)N1 s(100.00%)
1.999998340
-14.306103382 Hartree
2
LP(1)N1 s(25.73%)p2.88(74.15%)d0.00(0.12%)
1.998961626
-0.289743466 Hartree
3
BD(1)N1(H2) 1s(24.74%)p3.04(75.11%)d0.01(0.15%)
1.370646428
-0.241398327 Hartree
4
BD(1)H2(N1) 2s(100.00%)
0.628662688
0.145853464 Hartree
5
BD(1)N1(H3) 1s(24.74%)p3.04(75.11%)d0.01(0.15%)
1.370646428
-0.241398581 Hartree
6
BD(1)H3(N1) 3s(100.00%)
0.628662688
0.145853502 Hartree
7
BD(1)N1(H4) 1s(24.74%)p3.04(75.11%)d0.01(0.15%)
1.370646428
-0.241398581 Hartree
8
BD(1)H4(N1) 4s(100.00%)
0.628662688
0.145853502 Hartree
9
RY(1)N1 s(0.03%)p99.99(99.65%)d11.25(0.32%)
0.000001475
0.736596540 Hartree
10
RY(2)N1 s(99.97%)p0.00(0.03%)d0.00(0.00%)
0.000000000
1.232442407 Hartree
11
RY(3)N1 s(100.00%)
0.000000000
3.607851871 Hartree
12
RY(4)N1 s(0.00%)p1.00(96.27%)d0.04(3.73%)
0.000000000
0.854932733 Hartree
13
RY(5)N1 s(0.00%)p1.00(96.36%)d0.04(3.64%)
0.000000000
0.853549093 Hartree
14
RY(6)N1 s(0.00%)p1.00(0.04%)d99.99(99.96%)
0.000000000
2.034923264 Hartree
15
RY(7)N1 s(0.00%)p1.00(3.91%)d24.55(96.09%)
0.000000000
1.883228264 Hartree
16
RY(8)N1 s(0.00%)p1.00(3.83%)d25.13(96.17%)
0.000000000
1.884613141 Hartree
17
RY(9)N1 s(0.00%)p1.00(0.04%)d99.99(99.96%)
0.000000000
2.034923698 Hartree
18
RY(10)N1 s(0.04%)p8.81(0.40%)d99.99(99.56%)
0.000000000
1.853906804 Hartree
19
RY(1)H2 s(100.00%)
0.001037071
0.590847305 Hartree
20
RY(1)H3 s(100.00%)
0.001037071
0.590845842 Hartree
21
RY(1)H4 s(100.00%)
0.001037071
0.590845842 Hartree
Natural Bond Orbitals
Display Range
-
/ 21
Orbital
Description
NHOs
Occupancy
Energy
Actions
1
CR(1)N1
1
1.999998340
-14.306103382 Hartree
2
LP(1)N1
2
1.998961626
-0.289743466 Hartree
3
BD(1)N1-H2
3
,
4
1.999305413
-0.570192055 Hartree
4
BD(1)N1-H3
5
,
6
1.999305413
-0.570192290 Hartree
5
BD(1)N1-H4
7
,
8
1.999305413
-0.570192290 Hartree
6
BD*(1)N1-H2
0.000003702
0.474647192 Hartree
7
BD*(1)N1-H3
0.000003702
0.474647211 Hartree
8
BD*(1)N1-H4
0.000003702
0.474647211 Hartree
9
RY(1)N1
9
0.000001475
0.736596540 Hartree
10
RY(2)N1
10
0.000000000
1.232442407 Hartree
11
RY(3)N1
11
0.000000000
3.607851871 Hartree
12
RY(4)N1
12
0.000000000
0.854932733 Hartree
13
RY(5)N1
13
0.000000000
0.853549093 Hartree
14
RY(6)N1
14
0.000000000
2.034923264 Hartree
15
RY(7)N1
15
0.000000000
1.883228264 Hartree
16
RY(8)N1
16
0.000000000
1.884613141 Hartree
17
RY(9)N1
17
0.000000000
2.034923698 Hartree
18
RY(10)N1
18
0.000000000
1.853906804 Hartree
19
RY(1)H2
19
0.001037071
0.590847305 Hartree
20
RY(1)H3
20
0.001037071
0.590845842 Hartree
21
RY(1)H4
21
0.001037071
0.590845842 Hartree
Quote
IT WAS A GAME, A VERY INTERESTING GAME ONE COULD PLAY. WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS, ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE PHYSICIST TO DO SECOND-RATE WORK. P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS DIRECTIONS IN PHYSICS, 1978, P. 7