GENERAL INFO

Title: bromuconazole_trans_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/438590
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 1.971452
Cl2 C14 1.739083
Cl3 C19 1.728273
O4 C12 1.413625
O4 C8 1.415683
N5 C11 1.440574
N5 N6 1.336610
N5 C18 1.335401
N6 C20 1.308680
N7 C20 1.347539
N7 C18 1.311477
C8 C9 1.547432
C8 C13 1.526869
C8 C11 1.544849
C9 H22 1.085473
C9 C10 1.515583
C9 H21 1.092705
C10 H23 1.088193
C10 C12 1.508770
C11 H25 1.086489
C11 H24 1.090136
C12 H26 1.089619
C12 H27 1.098409
C13 C14 1.394777
C13 C15 1.393206
C14 C16 1.387421
C15 C17 1.383297
C15 H28 1.079446
C16 H29 1.081100
C16 C19 1.382083
C17 H30 1.081111
C17 C19 1.383035
C18 H31 1.078667
C20 H32 1.079118

Solvation input

CPCM Dielectric -0.02071233Eh

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 -4236.79588666 Eh
Nuclear Repulsion 2329.14724892 Eh
Electronic Energy -6565.94313559 Eh
One Electron Energy -10497.74372954 Eh
Two Electron Energy 3931.80059395 Eh
Potential Energy -8465.46876333 Eh
Kinetic Energy 4228.67287667 Eh
Virial Ratio 2.00192094
Dispersion correction -0.020306399 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.40463 23.40728 0.00265
y 24.84044 -24.83295 0.00749
z -8.36076 8.10810 -0.25265
μ [Debye] 0.64251

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4236.79588666 Eh
Final Single Point Energy -4236.81619306
CPCM Dielectric -0.02071233 Eh
Nuclear Repulsion 2329.14724892 Eh
Dispersion correction -0.020306399 Eh

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