GENERAL INFO

Title: bromuconazole_cis_CONF13_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/438600
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
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 1.972397
Cl2 C14 1.736073
Cl3 C19 1.726829
O4 C8 1.413458
O4 C12 1.411545
N5 C11 1.441241
N5 N6 1.335342
N5 C18 1.334885
N6 C20 1.306843
N7 C20 1.346776
N7 C18 1.309519
C8 C11 1.537468
C8 C9 1.553495
C8 C13 1.526055
C9 C10 1.519497
C9 H21 1.091024
C9 H22 1.088103
C10 C12 1.508817
C10 H23 1.087915
C11 H25 1.087871
C11 H24 1.088316
C12 H27 1.098645
C12 H26 1.088736
C13 C14 1.394962
C13 C15 1.393000
C14 C16 1.386555
C15 C17 1.384280
C15 H28 1.079935
C16 H29 1.081071
C16 C19 1.383085
C17 C19 1.382786
C17 H30 1.080879
C18 H31 1.079016
C20 H32 1.078643

Solvation input

CPCM Dielectric -0.02991955Eh

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 -4236.78693729 Eh
Nuclear Repulsion 2315.95103198 Eh
Electronic Energy -6552.73796926 Eh
One Electron Energy -10471.32351460 Eh
Two Electron Energy 3918.58554534 Eh
Potential Energy -8465.49613678 Eh
Kinetic Energy 4228.70919949 Eh
Virial Ratio 2.00191021
Dispersion correction -0.020526828 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.73099 -29.04005 -0.30906
y -6.11851 8.54380 2.42529
z -4.48568 4.20349 -0.28218
μ [Debye] 6.25571

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4236.78693729 Eh
Final Single Point Energy -4236.80746412
CPCM Dielectric -0.02991955 Eh
Nuclear Repulsion 2315.95103198 Eh
Dispersion correction -0.020526828 Eh

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