GENERAL INFO

Title: bromuconazole_cis_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/210341
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 1.945611
Cl2 C14 1.737378
Cl3 C19 1.727267
O4 C8 1.420696
O4 C12 1.416249
N5 C11 1.440398
N5 N6 1.337988
N5 C18 1.333556
N6 C20 1.307410
N7 C20 1.346376
N7 C18 1.310908
C8 C9 1.548096
C8 C11 1.543376
C8 C13 1.525816
C9 C10 1.516859
C9 H22 1.090418
C9 H21 1.086182
C10 C12 1.513350
C10 H23 1.091078
C11 H25 1.089828
C11 H24 1.085583
C12 H26 1.096182
C12 H27 1.089646
C13 C14 1.396344
C13 C15 1.393281
C14 C16 1.386552
C15 C17 1.384574
C15 H28 1.079284
C16 C19 1.382811
C16 H29 1.080876
C17 C19 1.382307
C17 H30 1.080809
C18 H31 1.077987
C20 H32 1.078612

Solvation input

CPCM Dielectric -0.02390145Eh

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 -4236.78621940 Eh
Nuclear Repulsion 2267.71250335 Eh
Electronic Energy -6504.49872275 Eh
One Electron Energy -10374.32360273 Eh
Two Electron Energy 3869.82487998 Eh
Potential Energy -8465.48587131 Eh
Kinetic Energy 4228.69965191 Eh
Virial Ratio 2.00191231
Dispersion correction -0.019662161 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 26.66091 -25.33575 1.32515
y -19.21586 19.91360 0.69774
z -2.27546 1.34875 -0.92671
μ [Debye] 4.47650

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4236.7862194 Eh
Final Single Point Energy -4236.80588156
CPCM Dielectric -0.02390145 Eh
Nuclear Repulsion 2267.71250335 Eh
Dispersion correction -0.019662161 Eh

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