GENERAL INFO

Title: bromuconazole_trans_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/210333
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 1.947525
Cl2 C14 1.736965
Cl3 C19 1.727366
O4 C8 1.417267
O4 C12 1.411454
N5 C11 1.441487
N5 C18 1.337151
N5 N6 1.335388
N6 C20 1.309133
N7 C20 1.347725
N7 C18 1.310092
C8 C9 1.552999
C8 C11 1.536983
C8 C13 1.526518
C9 C10 1.520798
C9 H22 1.090529
C9 H21 1.087732
C10 C12 1.514835
C10 H23 1.090165
C11 H24 1.090618
C11 H25 1.087846
C12 H26 1.097057
C12 H27 1.089748
C13 C14 1.395153
C13 C15 1.392362
C14 C16 1.386050
C15 C17 1.384886
C15 H28 1.080287
C16 C19 1.383392
C16 H29 1.081177
C17 C19 1.382752
C17 H30 1.081025
C18 H31 1.079103
C20 H32 1.078976

Solvation input

CPCM Dielectric -0.02203566Eh

Parameters:
Epsilon 9.8629
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
Br 3.0600
Cl 2.3800
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -4236.79516103 Eh
Nuclear Repulsion 2268.06973915 Eh
Electronic Energy -6504.86490018 Eh
One Electron Energy -10375.02509137 Eh
Two Electron Energy 3870.16019119 Eh
Potential Energy -8465.47099475 Eh
Kinetic Energy 4228.67583372 Eh
Virial Ratio 2.00192006
Dispersion correction -0.019713887 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.90204 2.06090 1.15886
y 27.85121 -27.36294 0.48827
z -18.72645 18.44835 -0.27810
μ [Debye] 3.27361

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4236.79516103 Eh
Final Single Point Energy -4236.81487492
CPCM Dielectric -0.02203566 Eh
Nuclear Repulsion 2268.06973915 Eh
Dispersion correction -0.019713887 Eh

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