GENERAL INFO

Title: bromoxynil_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375969
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C7H3Br2NO
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Br1 C7 1.875910
Br2 C8 1.884934
O3 H14 0.966343
O3 C5 1.324637
N4 C11 1.151568
C5 C8 1.401185
C5 C7 1.402831
C6 C11 1.423999
C6 C10 1.390046
C6 C9 1.393111
C7 C9 1.377951
C8 C10 1.381081
C9 H12 1.081715
C10 H13 1.081809

Solvation input

CPCM Dielectric -0.01463672Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Br 3.0600
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -5546.98309792 Eh
Nuclear Repulsion 1110.13097099 Eh
Electronic Energy -6657.11406891 Eh
One Electron Energy -9913.42942642 Eh
Two Electron Energy 3256.31535751 Eh
Potential Energy -11085.05089685 Eh
Kinetic Energy 5538.06779893 Eh
Virial Ratio 2.00160982
Dispersion correction -0.005488589 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.53211 -0.16914 -0.70125
y -17.15095 18.97087 1.81992
z 0.01137 -0.01480 -0.00342
μ [Debye] 4.95740

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5546.98309792 Eh
Final Single Point Energy -5546.98858651
CPCM Dielectric -0.01463672 Eh
Nuclear Repulsion 1110.13097099 Eh
Dispersion correction -0.005488589 Eh

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