WebMO Job Summary
53954: H3N ammonia, Natural Bond Orbitals - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry
H
3
N
Symmetry
C3
Basis
6-31G(d)
RB3LYP Energy
-56.5479474384 Hartree
Dipole Moment
1.9144 Debye
Server
batch (55464)
CPU time
11.8 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
-1.10845
2
H
0.36948
3
H
0.36948
4
H
0.36948
Natural Atomic Orbitals
Display Range
-
/ 21
Orbital
Description
Occupancy
Energy
Actions
1
N1 Cor(1S)
1.999817390
-14.170708327 Hartree
2
N1 Val(2S)
1.530895439
-0.576202152 Hartree
3
N1 Ryd(3S)
0.000519395
1.229022371 Hartree
4
N1 Ryd(4S)
0.000000000
3.595785078 Hartree
5
N1 Val(2p)
1.365477199
-0.164094093 Hartree
6
N1 Ryd(3p)
0.001548601
0.775435777 Hartree
7
N1 Val(2p)
1.365477199
-0.164093946 Hartree
8
N1 Ryd(3p)
0.001548601
0.775436378 Hartree
9
N1 Val(2p)
1.831511878
-0.214970399 Hartree
10
N1 Ryd(3p)
0.004998572
0.734935058 Hartree
11
N1 Ryd(3d)
0.000237904
2.055877415 Hartree
12
N1 Ryd(3d)
0.001976169
1.971957705 Hartree
13
N1 Ryd(3d)
0.001976169
1.971958299 Hartree
14
N1 Ryd(3d)
0.000237904
2.055877885 Hartree
15
N1 Ryd(3d)
0.002227556
1.872575686 Hartree
16
H2 Val(1S)
0.629536957
0.134703879 Hartree
17
H2 Ryd(2S)
0.000979718
0.571374470 Hartree
18
H3 Val(1S)
0.629536957
0.134703914 Hartree
19
H3 Ryd(2S)
0.000979718
0.571373014 Hartree
20
H4 Val(1S)
0.629536957
0.134703914 Hartree
21
H4 Ryd(2S)
0.000979718
0.571373014 Hartree
Natural Hybrid Orbitals
Display Range
-
/ 21
Orbital
Description
Occupancy
Energy
Actions
1
BD(1)N1(H2) 1s(24.79%)p3.03(75.10%)d0.00(0.11%)
1.369894963
-0.264540276 Hartree
2
BD(1)H2(N1) 2s(100.00%)
0.629536955
0.134739126 Hartree
3
BD(1)N1(H3) 1s(24.79%)p3.03(75.10%)d0.00(0.11%)
1.369894963
-0.264540515 Hartree
4
BD(1)H3(N1) 3s(100.00%)
0.629536955
0.134739161 Hartree
5
BD(1)N1(H4) 1s(24.79%)p3.03(75.10%)d0.00(0.11%)
1.369894963
-0.264540515 Hartree
6
BD(1)H4(N1) 4s(100.00%)
0.629536955
0.134739161 Hartree
7
CR(1)N1 s(100.00%)
1.999817370
-14.170304562 Hartree
8
LP(1)N1 s(25.60%)p2.90(74.29%)d0.00(0.11%)
1.998943127
-0.319176178 Hartree
9
RY*(1)N1 s(99.97%)p0.00(0.03%)d0.00(0.00%)
0.000000000
1.228591344 Hartree
10
RY*(2)N1 s(100.00%)
0.000000000
3.595785078 Hartree
11
RY*(3)N1 s(0.00%)p1.00(100.00%)d0.00(0.00%)
0.000000000
0.773358934 Hartree
12
RY*(4)N1 s(0.00%)p1.00(100.00%)d0.00(0.00%)
0.000000000
0.773359564 Hartree
13
RY*(5)N1 s(0.03%)p99.99(99.97%)d0.01(0.00%)
0.000000046
0.737425245 Hartree
14
RY*(6)N1 s(0.00%)p1.00(0.02%)d99.99(99.98%)
0.000000000
2.053835006 Hartree
15
RY*(7)N1 s(0.00%)p1.00(0.14%)d99.99(99.86%)
0.000000000
1.970445795 Hartree
16
RY*(8)N1 s(0.00%)p1.00(0.14%)d99.99(99.86%)
0.000000000
1.970110486 Hartree
17
RY*(9)N1 s(0.00%)p1.00(0.02%)d99.99(99.98%)
0.000000000
2.054171363 Hartree
18
RY*(10)N1 s(0.03%)p3.10(0.08%)d99.99(99.89%)
0.000004541
1.874811962 Hartree
19
RY*(1)H2 s(100.00%)
0.000979720
0.571339223 Hartree
20
RY*(1)H3 s(100.00%)
0.000979720
0.571337767 Hartree
21
RY*(1)H4 s(100.00%)
0.000979720
0.571337767 Hartree
Natural Bond Orbitals
Display Range
-
/ 21
Orbital
Description
NHOs
Occupancy
Energy
Actions
1
BD(1)N1-H2
630
,
631
1.999430627
-0.605503602 Hartree
2
BD(1)N1-H3
632
,
633
1.999430627
-0.605503825 Hartree
3
BD(1)N1-H4
634
,
635
1.999430628
-0.605503825 Hartree
4
CR(1)N1
636
1.999817370
-14.170304562 Hartree
5
LP(1)N1
637
1.998943127
-0.319176178 Hartree
6
RY*(1)N1
638
0.000000000
1.228591344 Hartree
7
RY*(2)N1
639
0.000000000
3.595785078 Hartree
8
RY*(3)N1
640
0.000000000
0.773358934 Hartree
9
RY*(4)N1
641
0.000000000
0.773359564 Hartree
10
RY*(5)N1
642
0.000000046
0.737425245 Hartree
11
RY*(6)N1
643
0.000000000
2.053835006 Hartree
12
RY*(7)N1
644
0.000000000
1.970445795 Hartree
13
RY*(8)N1
645
0.000000000
1.970110486 Hartree
14
RY*(9)N1
646
0.000000000
2.054171363 Hartree
15
RY*(10)N1
647
0.000004541
1.874811962 Hartree
16
RY*(1)H2
648
0.000979720
0.571339223 Hartree
17
RY*(1)H3
649
0.000979720
0.571337767 Hartree
18
RY*(1)H4
650
0.000979720
0.571337767 Hartree
19
BD*(1)N1-H2
0.000001291
0.475702452 Hartree
20
BD*(1)N1-H3
0.000001291
0.475702472 Hartree
21
BD*(1)N1-H4
0.000001291
0.475702472 Hartree
Quote
THE THINKER DIES, BUT HIS THOUGHTS ARE BEYOND THE REACH OF DESTRUCTION. MEN ARE MORTAL; BUT IDEAS ARE IMMORTAL. -- WALTER LIPPMANN