GENERAL INFO

Title: bromuconazole_trans_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/210322
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 1.944477
Cl2 C14 1.733399
Cl3 C19 1.727366
O4 C8 1.427164
O4 C12 1.415216
N5 C11 1.438754
N5 N6 1.336378
N5 C18 1.334197
N6 C20 1.307406
N7 C20 1.345667
N7 C18 1.309672
C8 C9 1.545343
C8 C11 1.544273
C8 C13 1.525618
C9 C10 1.518470
C9 H22 1.090232
C9 H21 1.086943
C10 C12 1.512456
C10 H23 1.091062
C11 H25 1.090356
C11 H24 1.089741
C12 H26 1.095862
C12 H27 1.089140
C13 C15 1.395794
C13 C14 1.395488
C14 C16 1.388668
C15 C17 1.382963
C15 H28 1.079651
C16 C19 1.381440
C16 H29 1.080918
C17 C19 1.383048
C17 H30 1.080748
C18 H31 1.078739
C20 H32 1.078635

Solvation input

CPCM Dielectric -0.02547855Eh

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 -4236.78440117 Eh
Nuclear Repulsion 2293.49336704 Eh
Electronic Energy -6530.27776821 Eh
One Electron Energy -10426.15877014 Eh
Two Electron Energy 3895.88100194 Eh
Potential Energy -8465.49465355 Eh
Kinetic Energy 4228.71025238 Eh
Virial Ratio 2.00190936
Dispersion correction -0.020308883 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.32511 0.69001 0.36490
y 28.28692 -29.40406 -1.11715
z -24.01589 22.38135 -1.63454
μ [Debye] 5.11709

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4236.78440117 Eh
Final Single Point Energy -4236.80471005
CPCM Dielectric -0.02547855 Eh
Nuclear Repulsion 2293.49336704 Eh
Dispersion correction -0.020308883 Eh

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