GENERAL INFO

Title: bromuconazole_trans_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/438580
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 1.946846
Cl2 C14 1.735353
Cl3 C19 1.727252
O4 C8 1.419347
O4 C12 1.414444
N5 C11 1.440931
N5 N6 1.337931
N5 C18 1.334067
N6 C20 1.307905
N7 C20 1.346486
N7 C18 1.311065
C8 C9 1.553562
C8 C13 1.524590
C8 C11 1.536905
C9 H22 1.090404
C9 C10 1.519550
C9 H21 1.086680
C10 C12 1.514601
C10 H23 1.091365
C11 H25 1.086729
C11 H24 1.090145
C12 H27 1.089093
C12 H26 1.096205
C13 C14 1.394767
C13 C15 1.392487
C14 C16 1.386335
C15 C17 1.384677
C15 H28 1.079876
C16 H29 1.080992
C16 C19 1.383160
C17 C19 1.382758
C17 H30 1.080765
C18 H31 1.077801
C20 H32 1.078559

Solvation input

CPCM Dielectric -0.02255926Eh

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 -4236.78817048 Eh
Nuclear Repulsion 2273.92387565 Eh
Electronic Energy -6510.71204613 Eh
One Electron Energy -10386.78744259 Eh
Two Electron Energy 3876.07539646 Eh
Potential Energy -8465.48897011 Eh
Kinetic Energy 4228.70079963 Eh
Virial Ratio 2.00191250
Dispersion correction -0.019903061 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.98528 2.12628 1.14100
y 28.60573 -28.23900 0.36674
z -18.06775 16.96469 -1.10306
μ [Debye] 4.14017

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4236.78817048 Eh
Final Single Point Energy -4236.80807354
CPCM Dielectric -0.02255926 Eh
Nuclear Repulsion 2273.92387565 Eh
Dispersion correction -0.019903061 Eh

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