GENERAL INFO

Title: bromuconazole_cis_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/438603
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 1.966469
Cl2 C14 1.736810
Cl3 C19 1.727635
O4 C12 1.410127
O4 C8 1.411658
N5 C11 1.439368
N5 N6 1.336168
N5 C18 1.335172
N6 C20 1.308021
N7 C20 1.347029
N7 C18 1.310299
C8 C11 1.534785
C8 C13 1.529871
C8 C9 1.557333
C9 H21 1.089759
C9 H22 1.087945
C9 C10 1.524841
C10 H23 1.088227
C10 C12 1.511930
C11 H25 1.090662
C11 H24 1.086665
C12 H26 1.088710
C12 H27 1.099238
C13 C15 1.392809
C13 C14 1.395158
C14 C16 1.386675
C15 H28 1.080611
C15 C17 1.384546
C16 C19 1.383187
C16 H29 1.081179
C17 C19 1.382812
C17 H30 1.081175
C18 H31 1.078391
C20 H32 1.079073

Solvation input

CPCM Dielectric -0.02382855Eh

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 -4236.79623570 Eh
Nuclear Repulsion 2327.28535481 Eh
Electronic Energy -6564.08159050 Eh
One Electron Energy -10494.26506229 Eh
Two Electron Energy 3930.18347178 Eh
Potential Energy -8465.46900167 Eh
Kinetic Energy 4228.67276597 Eh
Virial Ratio 2.00192104
Dispersion correction -0.020287502 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.46697 -22.38858 1.07840
y 0.17279 1.52560 1.69839
z -4.80975 3.50781 -1.30194
μ [Debye] 6.09106

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4236.7962357 Eh
Final Single Point Energy -4236.8165232
CPCM Dielectric -0.02382855 Eh
Nuclear Repulsion 2327.28535481 Eh
Dispersion correction -0.020287502 Eh

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