GENERAL INFO

Title: bromuconazole_cis_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/438604
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 1.945597
Cl2 C14 1.737544
Cl3 C19 1.727290
O4 C8 1.420657
O4 C12 1.415487
N5 N6 1.336358
N5 C18 1.335786
N5 C11 1.439595
N6 C20 1.308365
N7 C18 1.310908
N7 C20 1.347725
C8 C13 1.526342
C8 C11 1.543804
C8 C9 1.547790
C9 H21 1.086406
C9 H22 1.091081
C9 C10 1.517553
C10 C12 1.513716
C10 H23 1.091406
C11 H24 1.086116
C11 H25 1.090076
C12 H27 1.090192
C12 H26 1.096255
C13 C15 1.393459
C13 C14 1.396486
C14 C16 1.386694
C15 H28 1.079676
C15 C17 1.384428
C16 C19 1.382889
C16 H29 1.081150
C17 C19 1.382412
C17 H30 1.081174
C18 H31 1.078412
C20 H32 1.078978

Solvation input

CPCM Dielectric -0.02087377Eh

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 -4236.79544246 Eh
Nuclear Repulsion 2264.64846964 Eh
Electronic Energy -6501.44391210 Eh
One Electron Energy -10368.22143404 Eh
Two Electron Energy 3866.77752194 Eh
Potential Energy -8465.46957135 Eh
Kinetic Energy 4228.67412889 Eh
Virial Ratio 2.00192053
Dispersion correction -0.019595415 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 26.64207 -25.37608 1.26598
y -19.57133 20.24347 0.67214
z -2.03568 1.14391 -0.89177
μ [Debye] 4.29086

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4236.79544246 Eh
Final Single Point Energy -4236.81503787
CPCM Dielectric -0.02087377 Eh
Nuclear Repulsion 2264.64846964 Eh
Dispersion correction -0.019595415 Eh

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