GENERAL INFO

Title: bromoxynil_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375968
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 1.875675
Br2 C8 1.884166
O3 H14 0.966255
O3 C5 1.327449
N4 C11 1.153584
C5 C8 1.401183
C5 C7 1.402443
C6 C11 1.422917
C6 C10 1.390104
C6 C9 1.392976
C7 C9 1.377943
C8 C10 1.380824
C9 H12 1.081564
C10 H13 1.081656

Solvation input

CPCM Dielectric -0.01683902Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Br 3.0600
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -5546.97714470 Eh
Nuclear Repulsion 1110.16838878 Eh
Electronic Energy -6657.14553348 Eh
One Electron Energy -9913.45447850 Eh
Two Electron Energy 3256.30894502 Eh
Potential Energy -11085.03176852 Eh
Kinetic Energy 5538.05462382 Eh
Virial Ratio 2.00161113
Dispersion correction -0.005486467 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.55281 -0.17017 -0.72298
y -17.14993 19.00013 1.85019
z -0.01630 0.00505 -0.01125
μ [Debye] 5.04919

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5546.9771447 Eh
Final Single Point Energy -5546.98263117
CPCM Dielectric -0.01683902 Eh
Nuclear Repulsion 1110.16838878 Eh
Dispersion correction -0.005486467 Eh

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