GENERAL INFO

Title: bromuconazole_trans_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/438579
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 1.946742
Cl2 C14 1.734989
Cl3 C19 1.728413
O4 C8 1.421653
O4 C12 1.414325
N5 N6 1.336670
N5 C18 1.334067
N5 C11 1.442630
N6 C20 1.306136
N7 C20 1.346186
N7 C18 1.310826
C8 C13 1.523835
C8 C9 1.553055
C8 C11 1.535070
C9 H22 1.089537
C9 H21 1.088339
C9 C10 1.521252
C10 C12 1.513796
C10 H23 1.090666
C11 H25 1.090105
C11 H24 1.086200
C12 H27 1.089092
C12 H26 1.096706
C13 C15 1.392269
C13 C14 1.393364
C14 C16 1.385676
C15 H28 1.079844
C15 C17 1.384610
C16 C19 1.383237
C16 H29 1.080824
C17 C19 1.382230
C17 H30 1.080831
C18 H31 1.077498
C20 H32 1.078530

Solvation input

CPCM Dielectric -0.02652926Eh

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 -4236.78687529 Eh
Nuclear Repulsion 2288.20117308 Eh
Electronic Energy -6524.98804837 Eh
One Electron Energy -10415.62689583 Eh
Two Electron Energy 3890.63884746 Eh
Potential Energy -8465.50583221 Eh
Kinetic Energy 4228.71895692 Eh
Virial Ratio 2.00190789
Dispersion correction -0.020465805 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.99851 12.26937 -0.72915
y 33.55672 -35.10548 -1.54876
z -15.29482 15.78479 0.48997
μ [Debye] 4.52581

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4236.78687529 Eh
Final Single Point Energy -4236.8073411
CPCM Dielectric -0.02652926 Eh
Nuclear Repulsion 2288.20117308 Eh
Dispersion correction -0.020465805 Eh

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