GENERAL INFO

Title: bromuconazole_trans_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/210328
Program: Orca 4.2.1 - RELEASE
Author: Pla Terrada, Paula
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 1.970461
Cl2 C14 1.739127
Cl3 C19 1.727958
O4 C8 1.413563
O4 C12 1.409406
N5 C11 1.441535
N5 C18 1.336768
N5 N6 1.334709
N6 C20 1.307614
N7 C20 1.348129
N7 C18 1.310519
C8 C9 1.551120
C8 C11 1.541021
C8 C13 1.523524
C9 C10 1.517205
C9 H21 1.094035
C9 H22 1.085389
C10 C12 1.508848
C10 H23 1.088337
C11 H25 1.089923
C11 H24 1.087752
C12 H27 1.099271
C12 H26 1.089277
C13 C14 1.395109
C13 C15 1.393252
C14 C16 1.387250
C15 C17 1.383557
C15 H28 1.079299
C16 C19 1.382386
C16 H29 1.081134
C17 C19 1.383013
C17 H30 1.081058
C18 H31 1.079264
C20 H32 1.079011

Solvation input

CPCM Dielectric -0.02534034Eh

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 -4236.79459444 Eh
Nuclear Repulsion 2349.55980871 Eh
Electronic Energy -6586.35440315 Eh
One Electron Energy -10538.81433063 Eh
Two Electron Energy 3952.45992748 Eh
Potential Energy -8465.47637489 Eh
Kinetic Energy 4228.68178045 Eh
Virial Ratio 2.00191852
Dispersion correction -0.020692968 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -25.49682 24.98406 -0.51275
y 23.89135 -24.99505 -1.10370
z -1.66227 3.59195 1.92969
μ [Debye] 5.79884

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4236.79459444 Eh
Final Single Point Energy -4236.81528741
CPCM Dielectric -0.02534034 Eh
Nuclear Repulsion 2349.55980871 Eh
Dispersion correction -0.020692968 Eh

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