GENERAL INFO

Title: bromuconazole_trans_CONF13_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/438588
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 1.972106
Cl2 C14 1.740805
Cl3 C19 1.728308
O4 C8 1.415148
O4 C12 1.412317
N5 N6 1.334073
N5 C18 1.336564
N5 C11 1.440872
N6 C20 1.308801
N7 C18 1.310213
N7 C20 1.347044
C8 C13 1.529277
C8 C9 1.545620
C8 C11 1.542700
C9 C10 1.516269
C9 H21 1.093266
C9 H22 1.085182
C10 H23 1.088214
C10 C12 1.509069
C11 H24 1.090502
C11 H25 1.086696
C12 H26 1.089906
C12 H27 1.096795
C13 C14 1.395370
C13 C15 1.392766
C14 C16 1.386962
C15 C17 1.383588
C15 H28 1.079583
C16 H29 1.080975
C16 C19 1.382174
C17 H30 1.081125
C17 C19 1.382928
C18 H31 1.079140
C20 H32 1.078946

Solvation input

CPCM Dielectric -0.02265698Eh

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 -4236.79397664 Eh
Nuclear Repulsion 2329.65206645 Eh
Electronic Energy -6566.44604308 Eh
One Electron Energy -10498.74285805 Eh
Two Electron Energy 3932.29681496 Eh
Potential Energy -8465.46983269 Eh
Kinetic Energy 4228.67585605 Eh
Virial Ratio 2.00191978
Dispersion correction -0.020189799 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.50090 23.50616 0.00526
y 23.80193 -23.70167 0.10026
z -10.75972 11.00094 0.24122
μ [Debye] 0.66411

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4236.79397664 Eh
Final Single Point Energy -4236.81416644
CPCM Dielectric -0.02265698 Eh
Nuclear Repulsion 2329.65206645 Eh
Dispersion correction -0.020189799 Eh

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