GENERAL INFO

Title: bromuconazole_cis_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/210352
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 1.972815
Cl2 C14 1.735745
Cl3 C19 1.728582
O4 C8 1.415809
O4 C12 1.410438
N5 C11 1.441499
N5 C18 1.335554
N5 N6 1.334782
N6 C20 1.307438
N7 C20 1.347803
N7 C18 1.311248
C8 C9 1.553460
C8 C11 1.536465
C8 C13 1.525579
C9 C10 1.520339
C9 H21 1.091453
C9 H22 1.088046
C10 C12 1.509410
C10 H23 1.088312
C11 H24 1.089842
C11 H25 1.086684
C12 H27 1.099384
C12 H26 1.089288
C13 C14 1.393456
C13 C15 1.392294
C14 C16 1.385747
C15 C17 1.384541
C15 H28 1.080073
C16 C19 1.383235
C16 H29 1.081096
C17 C19 1.382271
C17 H30 1.081223
C18 H31 1.078243
C20 H32 1.079063

Solvation input

CPCM Dielectric -0.02298658Eh

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 -4236.79671670 Eh
Nuclear Repulsion 2319.81292723 Eh
Electronic Energy -6556.60964392 Eh
One Electron Energy -10479.15459382 Eh
Two Electron Energy 3922.54494990 Eh
Potential Energy -8465.48399664 Eh
Kinetic Energy 4228.68727994 Eh
Virial Ratio 2.00191772
Dispersion correction -0.020627816 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.13504 -29.32802 -1.19298
y -6.52705 8.36122 1.83417
z -4.70306 3.86803 -0.83503
μ [Debye] 5.95271

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4236.7967167 Eh
Final Single Point Energy -4236.81734451
CPCM Dielectric -0.02298658 Eh
Nuclear Repulsion 2319.81292723 Eh
Dispersion correction -0.020627816 Eh

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