GENERAL INFO

Title: bromuconazole_cis_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/438605
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 1.946635
Cl2 C14 1.735278
Cl3 C19 1.728302
O4 C12 1.410984
O4 C8 1.422415
N5 N6 1.335162
N5 C18 1.336526
N5 C11 1.439065
N6 C20 1.307752
N7 C20 1.348246
N7 C18 1.311050
C8 C9 1.552680
C8 C11 1.541101
C8 C13 1.519472
C9 H21 1.086384
C9 H22 1.091951
C9 C10 1.521407
C10 C12 1.514664
C10 H23 1.091121
C11 H25 1.086409
C11 H24 1.091241
C12 H27 1.089547
C12 H26 1.097548
C13 C14 1.394624
C13 C15 1.392741
C14 C16 1.385528
C15 H28 1.079461
C15 C17 1.384745
C16 H29 1.081132
C16 C19 1.383098
C17 C19 1.382150
C17 H30 1.081177
C18 H31 1.078241
C20 H32 1.079081

Solvation input

CPCM Dielectric -0.02347642Eh

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 -4236.79602303 Eh
Nuclear Repulsion 2277.83394691 Eh
Electronic Energy -6514.62996994 Eh
One Electron Energy -10394.81399899 Eh
Two Electron Energy 3880.18402904 Eh
Potential Energy -8465.48438107 Eh
Kinetic Energy 4228.68835803 Eh
Virial Ratio 2.00191730
Dispersion correction -0.020163226 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.93263 -29.38841 -1.45578
y -25.03986 25.65812 0.61826
z 0.92470 -1.34865 -0.42395
μ [Debye] 4.16209

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4236.79602303 Eh
Final Single Point Energy -4236.81618626
CPCM Dielectric -0.02347642 Eh
Nuclear Repulsion 2277.83394691 Eh
Dispersion correction -0.020163226 Eh

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