GENERAL INFO

Title: bromuconazole_cis_CONF30_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/210347
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 1.965320
Cl2 C14 1.737747
Cl3 C19 1.727224
O4 C8 1.409705
O4 C12 1.408966
N5 C11 1.439339
N5 C18 1.337953
N5 N6 1.333391
N6 C20 1.307447
N7 C20 1.348281
N7 C18 1.308676
C8 C9 1.556764
C8 C11 1.536738
C8 C13 1.530809
C9 C10 1.523298
C9 H21 1.089922
C9 H22 1.088030
C10 C12 1.511979
C10 H23 1.088252
C11 H25 1.090154
C11 H24 1.087443
C12 H27 1.099482
C12 H26 1.088798
C13 C14 1.395280
C13 C15 1.392716
C14 C16 1.386467
C15 C17 1.384599
C15 H28 1.080690
C16 C19 1.383245
C16 H29 1.081212
C17 C19 1.382940
C17 H30 1.081239
C18 H31 1.079433
C20 H32 1.079091

Solvation input

CPCM Dielectric -0.02675649Eh

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 -4236.79357220 Eh
Nuclear Repulsion 2326.50236466 Eh
Electronic Energy -6563.29593686 Eh
One Electron Energy -10492.63185929 Eh
Two Electron Energy 3929.33592243 Eh
Potential Energy -8465.46614993 Eh
Kinetic Energy 4228.67257772 Eh
Virial Ratio 2.00192046
Dispersion correction -0.020246070 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.34524 -22.35689 0.98835
y 1.11270 1.01534 2.12804
z -3.51790 3.18173 -0.33617
μ [Debye] 6.02485

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4236.7935722 Eh
Final Single Point Energy -4236.81381827
CPCM Dielectric -0.02675649 Eh
Nuclear Repulsion 2326.50236466 Eh
Dispersion correction -0.020246070 Eh

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