GENERAL INFO

Title: bromacil_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402947
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 1.867416
O2 C9 1.216426
O3 C10 1.216721
N4 C9 1.400363
N4 C10 1.372899
N4 C6 1.483516
N5 C12 1.357412
N5 H24 1.011358
N5 C10 1.369655
C6 C7 1.526944
C6 C8 1.520727
C6 H15 1.086797
C7 H16 1.093187
C7 C11 1.520507
C7 H17 1.089664
C8 H18 1.086652
C8 H19 1.090182
C8 H20 1.090446
C9 C13 1.445482
C11 H22 1.091457
C11 H21 1.091423
C11 H23 1.090246
C12 C13 1.351800
C12 C14 1.486820
C14 H27 1.089508
C14 H25 1.087868
C14 H26 1.089424

Solvation input

CPCM Dielectric -0.03209575Eh

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 -3185.08267585 Eh
Nuclear Repulsion 1292.87385702 Eh
Electronic Energy -4477.95653287 Eh
One Electron Energy -6983.70370279 Eh
Two Electron Energy 2505.74716992 Eh
Potential Energy -6363.89266960 Eh
Kinetic Energy 3178.80999375 Eh
Virial Ratio 2.00197328
Dispersion correction -0.012651391 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -46.03371 46.70703 0.67332
y -8.18438 5.96959 -2.21479
z -3.16420 2.78543 -0.37877
μ [Debye] 5.96219

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3185.08267585 Eh
Final Single Point Energy -3185.09532724
CPCM Dielectric -0.03209575 Eh
Nuclear Repulsion 1292.87385702 Eh
Dispersion correction -0.012651391 Eh

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