GENERAL INFO

Title: bromuconazole_cis_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/438606
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C13H12BrCl2N3O
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 C10 1.972025
Cl2 C14 1.736972
Cl3 C19 1.727522
O4 C8 1.413826
O4 C12 1.409378
N5 C11 1.440037
N5 N6 1.333123
N5 C18 1.336285
N6 C20 1.308380
N7 C20 1.347662
N7 C18 1.309891
C8 C13 1.526750
C8 C11 1.539791
C8 C9 1.555396
C9 C10 1.519367
C9 H21 1.091506
C9 H22 1.087990
C10 C12 1.509336
C10 H23 1.088338
C11 H25 1.087630
C11 H24 1.089467
C12 H27 1.099427
C12 H26 1.089157
C13 C15 1.392923
C13 C14 1.394101
C14 C16 1.386515
C15 C17 1.384160
C15 H28 1.079949
C16 H29 1.081208
C16 C19 1.382970
C17 C19 1.382815
C17 H30 1.081189
C18 H31 1.079293
C20 H32 1.079107

Solvation input

CPCM Dielectric -0.02603177Eh

Parameters:
Epsilon 9.8629
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
Br 3.0600
Cl 2.3800
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -4236.79491302 Eh
Nuclear Repulsion 2321.24460176 Eh
Electronic Energy -6558.03951477 Eh
One Electron Energy -10482.04876434 Eh
Two Electron Energy 3924.00924956 Eh
Potential Energy -8465.48258097 Eh
Kinetic Energy 4228.68766795 Eh
Virial Ratio 2.00191720
Dispersion correction -0.020772229 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.15722 -29.74439 -0.58718
y -6.29026 8.45239 2.16213
z -3.73179 3.57516 -0.15664
μ [Debye] 5.70865

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4236.79491302 Eh
Final Single Point Energy -4236.81568525
CPCM Dielectric -0.02603177 Eh
Nuclear Repulsion 2321.24460176 Eh
Dispersion correction -0.020772229 Eh

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