WebMO Job Summary
379089: Br(-1) bromide, 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
Br(1-)
Symmetry
OH
Basis
6-31G(d)
RB3LYP Energy
-2571.76133876 Hartree
Dipole Moment
0.0000 Debye
Server
batch (390273)
CPU time
15.3 sec
Partial Charges
Atom
Symbol
Charge
1
Br
-1.000000
Molecular Orbitals
Display Range
-
/ 30
Orbital
Symmetry
Occupancy
Energy
Actions
1
A1G
2
-482.55803 Hartree
2
A1G
2
-61.52067 Hartree
3
T1U
2
-56.03997 Hartree
4
T1U
2
-56.03997 Hartree
5
T1U
2
-56.03997 Hartree
6
A1G
2
-8.23186 Hartree
7
T1U
2
-6.17777 Hartree
8
T1U
2
-6.17777 Hartree
9
T1U
2
-6.17777 Hartree
10
EG
2
-2.29494 Hartree
11
EG
2
-2.29494 Hartree
12
T2G
2
-2.29494 Hartree
13
T2G
2
-2.29494 Hartree
14
T2G
2
-2.29494 Hartree
15
A1G
2
-0.40431 Hartree
16
T1U
2
0.02140 Hartree
17
T1U
2
0.02140 Hartree
18
T1U
2
0.02140 Hartree
19
A1G
0
0.50035 Hartree
20
EG
0
0.78337 Hartree
21
EG
0
0.78337 Hartree
22
T2G
0
0.78337 Hartree
23
T2G
0
0.78337 Hartree
24
T2G
0
0.78337 Hartree
25
T1U
0
0.78559 Hartree
26
T1U
0
0.78559 Hartree
27
T1U
0
0.78559 Hartree
28
A1G
0
1.80689 Hartree
29
A1G
0
8.86793 Hartree
30
A1G
0
71.66242 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density
Natural Population Analysis
Atom
Symbol
Charge
1
Br
-1.00000
Natural Atomic Orbitals
Display Range
-
/ 30
Orbital
Description
Occupancy
Energy
Actions
1
Br1 Val(4s)
********** Hartree
2
Br1 Cor(3s)
********** Hartree
3
Br1 Cor(2s)
********** Hartree
4
Br1 Cor(1s)
********** Hartree
5
Br1 Ryd(6s)
********** Hartree
6
Br1 Ryd(7s)
********** Hartree
7
Br1 Ryd(8s)
********** Hartree
8
Br1 Ryd(5s)
********** Hartree
9
Br1 Val(2p)
********** Hartree
10
Br1 Cor(3p)
********** Hartree
11
Br1 Cor(4p)
********** Hartree
12
Br1 Ryd(5p)
********** Hartree
13
Br1 Val(2p)
********** Hartree
14
Br1 Cor(3p)
********** Hartree
15
Br1 Cor(4p)
********** Hartree
16
Br1 Ryd(5p)
********** Hartree
17
Br1 Val(3p)
********** Hartree
18
Br1 Cor(2p)
********** Hartree
19
Br1 Cor(4p)
********** Hartree
20
Br1 Ryd(5p)
********** Hartree
21
Br1 Cor(3d)
********** Hartree
22
Br1 Ryd(4d)
********** Hartree
23
Br1 Cor(3d)
********** Hartree
24
Br1 Ryd(4d)
********** Hartree
25
Br1 Cor(3d)
********** Hartree
26
Br1 Ryd(4d)
********** Hartree
27
Br1 Cor(3d)
********** Hartree
28
Br1 Ryd(4d)
********** Hartree
29
Br1 Cor(3d)
********** Hartree
30
Br1 Ryd(4d)
********** Hartree
Natural Hybrid Orbitals
Display Range
-
/ 30
Orbital
Description
Occupancy
Energy
Actions
1
CR(1)Br1 s(100.00%)
********** Hartree
2
CR(2)Br1 s(100.00%)
********** Hartree
3
CR(3)Br1 s(100.00%)
********** Hartree
4
CR(4)Br1 s(0.00%)p1.00(100.00%)
********** Hartree
5
CR(5)Br1 s(0.00%)p1.00(100.00%)
********** Hartree
6
CR(6)Br1 s(0.00%)p1.00(100.00%)
********** Hartree
7
CR(7)Br1 s(0.00%)p1.00(100.00%)
********** Hartree
8
CR(8)Br1 s(0.00%)p1.00(100.00%)
********** Hartree
9
CR(9)Br1 s(0.00%)p1.00(100.00%)
********** Hartree
10
CR(10)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%)
********** Hartree
11
CR(11)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%)
********** Hartree
12
CR(12)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%)
********** Hartree
13
CR(13)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%)
********** Hartree
14
CR(14)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%)
********** Hartree
15
LP(1)Br1 s(100.00%)
********** Hartree
16
LP(2)Br1 s(0.00%)p1.00(100.00%)
********** Hartree
17
LP(3)Br1 s(0.00%)p1.00(100.00%)
********** Hartree
18
LP(4)Br1 s(0.00%)p1.00(100.00%)
********** Hartree
19
RY(1)Br1 s(100.00%)
********** Hartree
20
RY(2)Br1 s(100.00%)
********** Hartree
21
RY(3)Br1 s(100.00%)
********** Hartree
22
RY(4)Br1 s(100.00%)p0.00(0.00%)d0.00(0.00%)
********** Hartree
23
RY(5)Br1 s(0.00%)p1.00(100.00%)
********** Hartree
24
RY(6)Br1 s(0.00%)p1.00(100.00%)
********** Hartree
25
RY(7)Br1 s(0.00%)p1.00(100.00%)
********** Hartree
26
RY(8)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%)
********** Hartree
27
RY(9)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%)
********** Hartree
28
RY(10)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%)
********** Hartree
29
RY(11)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%)
********** Hartree
30
RY(12)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%)
********** Hartree
Natural Bond Orbitals
Display Range
-
/ 30
Orbital
Description
NHOs
Occupancy
Energy
Actions
1
CR(1)Br1
116
********** Hartree
2
CR(2)Br1
117
********** Hartree
3
CR(3)Br1
118
********** Hartree
4
CR(4)Br1
119
********** Hartree
5
CR(5)Br1
120
********** Hartree
6
CR(6)Br1
121
********** Hartree
7
CR(7)Br1
122
********** Hartree
8
CR(8)Br1
123
********** Hartree
9
CR(9)Br1
124
********** Hartree
10
CR(10)Br1
125
********** Hartree
11
CR(11)Br1
126
********** Hartree
12
CR(12)Br1
127
********** Hartree
13
CR(13)Br1
128
********** Hartree
14
CR(14)Br1
129
********** Hartree
15
LP(1)Br1
130
********** Hartree
16
LP(2)Br1
131
********** Hartree
17
LP(3)Br1
132
********** Hartree
18
LP(4)Br1
133
********** Hartree
19
RY(1)Br1
134
********** Hartree
20
RY(2)Br1
135
********** Hartree
21
RY(3)Br1
136
********** Hartree
22
RY(4)Br1
137
********** Hartree
23
RY(5)Br1
138
********** Hartree
24
RY(6)Br1
139
********** Hartree
25
RY(7)Br1
140
********** Hartree
26
RY(8)Br1
141
********** Hartree
27
RY(9)Br1
142
********** Hartree
28
RY(10)Br1
143
********** Hartree
29
RY(11)Br1
144
********** Hartree
30
RY(12)Br1
145
********** Hartree
Quote
MANHOOD BEGINS BY TRYING TO SHAVE FACE, AND ENDS BY TRYING TO SAVE FACE.