GENERAL INFO

Title: bromuconazole_trans_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/438582
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 1.947147
Cl2 C14 1.735999
Cl3 C19 1.727552
O4 C8 1.417782
O4 C12 1.413713
N5 N6 1.335996
N5 C11 1.442036
N5 C18 1.334022
N6 C20 1.307421
N7 C18 1.309692
N7 C20 1.345276
C8 C9 1.553363
C8 C13 1.526030
C8 C11 1.536052
C9 H22 1.090404
C9 H21 1.087750
C9 C10 1.519889
C10 H23 1.090828
C10 C12 1.514490
C11 H25 1.087520
C11 H24 1.089635
C12 H27 1.089284
C12 H26 1.096431
C13 C14 1.394853
C13 C15 1.392059
C14 C16 1.386081
C15 C17 1.384966
C15 H28 1.079894
C16 H29 1.080908
C16 C19 1.383172
C17 C19 1.382683
C17 H30 1.080717
C18 H31 1.078910
C20 H32 1.078557

Solvation input

CPCM Dielectric -0.02536989Eh

Parameters:
Epsilon 78.3550
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
Br 3.0600
Cl 2.3800
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -4236.78631414 Eh
Nuclear Repulsion 2271.86285455 Eh
Electronic Energy -6508.64916869 Eh
One Electron Energy -10382.55792231 Eh
Two Electron Energy 3873.90875362 Eh
Potential Energy -8465.49796307 Eh
Kinetic Energy 4228.71164893 Eh
Virial Ratio 2.00190949
Dispersion correction -0.019819013 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.72676 1.93484 1.20808
y 27.42591 -26.92428 0.50164
z -19.03392 18.82415 -0.20977
μ [Debye] 3.36738

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4236.78631414 Eh
Final Single Point Energy -4236.80613315
CPCM Dielectric -0.02536989 Eh
Nuclear Repulsion 2271.86285455 Eh
Dispersion correction -0.019819013 Eh

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