GENERAL INFO

Title: bromuconazole_cis_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/438595
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 1.967140
Cl2 C14 1.736721
Cl3 C19 1.727620
O4 C12 1.411963
O4 C8 1.412466
N5 C11 1.440029
N5 N6 1.337066
N5 C18 1.332745
N6 C20 1.307085
N7 C20 1.345059
N7 C18 1.310173
C8 C11 1.534217
C8 C13 1.529592
C8 C9 1.557044
C9 H21 1.089725
C9 H22 1.087450
C9 C10 1.524056
C10 H23 1.088000
C10 C12 1.511207
C11 H25 1.090444
C11 H24 1.086244
C12 H26 1.088342
C12 H27 1.098834
C13 C15 1.392564
C13 C14 1.395052
C14 C16 1.386463
C15 H28 1.080210
C15 C17 1.384590
C16 C19 1.383123
C16 H29 1.080856
C17 C19 1.382730
C17 H30 1.080741
C18 H31 1.077765
C20 H32 1.078567

Solvation input

CPCM Dielectric -0.02751652Eh

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 -4236.78788651 Eh
Nuclear Repulsion 2329.59225396 Eh
Electronic Energy -6566.38014047 Eh
One Electron Energy -10498.86365351 Eh
Two Electron Energy 3932.48351304 Eh
Potential Energy -8465.48776070 Eh
Kinetic Energy 4228.69987418 Eh
Virial Ratio 2.00191265
Dispersion correction -0.020290137 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.38012 -22.26525 1.11487
y 0.30113 1.48127 1.78240
z -4.90835 3.54031 -1.36804
μ [Debye] 6.37552

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4236.78788651 Eh
Final Single Point Energy -4236.80817665
CPCM Dielectric -0.02751652 Eh
Nuclear Repulsion 2329.59225396 Eh
Dispersion correction -0.020290137 Eh

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