GENERAL INFO

Title: bromuconazole_cis_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/210342
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 1.946431
Cl2 C14 1.735085
Cl3 C19 1.728208
O4 C8 1.421537
O4 C12 1.412915
N5 C11 1.441149
N5 N6 1.336881
N5 C18 1.334162
N6 C20 1.306375
N7 C20 1.346350
N7 C18 1.311046
C8 C9 1.553059
C8 C11 1.540943
C8 C13 1.518676
C9 C10 1.521789
C9 H22 1.091528
C9 H21 1.086248
C10 C12 1.513905
C10 H23 1.090404
C11 H24 1.090978
C11 H25 1.086228
C12 H26 1.096845
C12 H27 1.089001
C13 C14 1.394194
C13 C15 1.392785
C14 C16 1.385538
C15 C17 1.384711
C15 H28 1.079208
C16 C19 1.382970
C16 H29 1.080918
C17 C19 1.382114
C17 H30 1.080834
C18 H31 1.077562
C20 H32 1.078690

Solvation input

CPCM Dielectric -0.02674941Eh

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 -4236.78651847 Eh
Nuclear Repulsion 2283.30772436 Eh
Electronic Energy -6520.09424283 Eh
One Electron Energy -10405.72660190 Eh
Two Electron Energy 3885.63235906 Eh
Potential Energy -8465.50558856 Eh
Kinetic Energy 4228.71907009 Eh
Virial Ratio 2.00190778
Dispersion correction -0.020391638 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.28184 -29.81262 -1.53078
y -24.63194 25.24708 0.61513
z 0.34103 -0.77790 -0.43687
μ [Debye] 4.33788

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4236.78651847 Eh
Final Single Point Energy -4236.80691011
CPCM Dielectric -0.02674941 Eh
Nuclear Repulsion 2283.30772436 Eh
Dispersion correction -0.020391638 Eh

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