GENERAL INFO

Title: bromuconazole_trans_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/438586
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 1.945877
Cl2 C14 1.734629
Cl3 C19 1.728057
O4 C8 1.421665
O4 C12 1.413122
N5 N6 1.335273
N5 C18 1.336543
N5 C11 1.440449
N6 C20 1.307586
N7 C20 1.348308
N7 C18 1.311128
C8 C13 1.523581
C8 C9 1.553025
C8 C11 1.536398
C9 H22 1.089850
C9 H21 1.088798
C9 C10 1.522034
C10 C12 1.513853
C10 H23 1.091068
C11 H25 1.090497
C11 H24 1.086615
C12 H27 1.089364
C12 H26 1.097182
C13 C15 1.392251
C13 C14 1.393509
C14 C16 1.385667
C15 H28 1.080148
C15 C17 1.384479
C16 C19 1.383316
C16 H29 1.081115
C17 C19 1.382366
C17 H30 1.081218
C18 H31 1.078328
C20 H32 1.079081

Solvation input

CPCM Dielectric -0.02337849Eh

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 -4236.79637546 Eh
Nuclear Repulsion 2283.03864047 Eh
Electronic Energy -6519.83501593 Eh
One Electron Energy -10405.33046215 Eh
Two Electron Energy 3885.49544622 Eh
Potential Energy -8465.48525655 Eh
Kinetic Energy 4228.68888109 Eh
Virial Ratio 2.00191726
Dispersion correction -0.020266717 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.72066 12.06175 -0.65891
y 33.55921 -35.04984 -1.49062
z -15.41984 15.87887 0.45903
μ [Debye] 4.30370

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4236.79637546 Eh
Final Single Point Energy -4236.81664218
CPCM Dielectric -0.02337849 Eh
Nuclear Repulsion 2283.03864047 Eh
Dispersion correction -0.020266717 Eh

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