GENERAL INFO

Title: bromuconazole_trans_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/210320
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 1.970867
Cl2 C14 1.738258
Cl3 C19 1.727828
O4 C8 1.415091
O4 C12 1.411768
N5 C11 1.441917
N5 N6 1.335262
N5 C18 1.333974
N6 C20 1.306734
N7 C20 1.345930
N7 C18 1.310183
C8 C9 1.550969
C8 C11 1.539830
C8 C13 1.523168
C9 C10 1.516097
C9 H21 1.093958
C9 H22 1.085512
C10 C12 1.507606
C10 H23 1.087830
C11 H25 1.089539
C11 H24 1.087487
C12 H27 1.098443
C12 H26 1.088756
C13 C14 1.395237
C13 C15 1.393264
C14 C16 1.387206
C15 C17 1.383649
C15 H28 1.078941
C16 C19 1.382198
C16 H29 1.080903
C17 C19 1.382897
C17 H30 1.080816
C18 H31 1.078626
C20 H32 1.078442

Solvation input

CPCM Dielectric -0.03021129Eh

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 -4236.78674723 Eh
Nuclear Repulsion 2352.49487753 Eh
Electronic Energy -6589.28162476 Eh
One Electron Energy -10544.71088051 Eh
Two Electron Energy 3955.42925575 Eh
Potential Energy -8465.49951829 Eh
Kinetic Energy 4228.71277106 Eh
Virial Ratio 2.00190932
Dispersion correction -0.020741737 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -25.45608 24.89444 -0.56164
y 23.78003 -24.91621 -1.13618
z -1.58250 3.67095 2.08845
μ [Debye] 6.20946

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4236.78674723 Eh
Final Single Point Energy -4236.80748897
CPCM Dielectric -0.03021129 Eh
Nuclear Repulsion 2352.49487753 Eh
Dispersion correction -0.020741737 Eh

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