GENERAL INFO

Title: bromacil_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402945
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H13BrN2O2
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 C13 1.869585
O2 C9 1.216250
O3 C10 1.216985
N4 C9 1.398555
N4 C10 1.373295
N4 C6 1.484008
N5 C12 1.360481
N5 H24 1.011681
N5 C10 1.367473
C6 C7 1.527130
C6 C8 1.520782
C6 H15 1.086482
C7 H16 1.093387
C7 C11 1.520541
C7 H17 1.090533
C8 H20 1.087573
C8 H18 1.090341
C8 H19 1.090770
C9 C13 1.449899
C11 H22 1.091668
C11 H21 1.091633
C11 H23 1.090409
C12 C13 1.351464
C12 C14 1.485172
C14 H26 1.084076
C14 H27 1.090769
C14 H25 1.090970

Solvation input

CPCM Dielectric -0.03191778Eh

Parameters:
Epsilon 78.3550
Refrac 1.0000
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 -3185.08227099 Eh
Nuclear Repulsion 1291.84708437 Eh
Electronic Energy -4476.92935536 Eh
One Electron Energy -6981.67904829 Eh
Two Electron Energy 2504.74969293 Eh
Potential Energy -6363.88478948 Eh
Kinetic Energy 3178.80251850 Eh
Virial Ratio 2.00197551
Dispersion correction -0.012551548 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -46.11942 46.75567 0.63624
y -8.78231 6.56477 -2.21754
z -3.29353 2.91169 -0.38184
μ [Debye] 5.94373

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3185.08227099 Eh
Final Single Point Energy -3185.09482254
CPCM Dielectric -0.03191778 Eh
Nuclear Repulsion 1291.84708437 Eh
Dispersion correction -0.012551548 Eh

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