GENERAL INFO

Title: bromuconazole_trans_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/210331
Program: Orca 4.2.1 - RELEASE
Author: Pla Terrada, Paula
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 1.947398
Cl2 C14 1.735510
Cl3 C19 1.727333
O4 C8 1.418659
O4 C12 1.413256
N5 C11 1.440549
N5 N6 1.336641
N5 C18 1.335871
N6 C20 1.308760
N7 C20 1.347920
N7 C18 1.311060
C8 C9 1.553997
C8 C11 1.537432
C8 C13 1.525077
C9 C10 1.520075
C9 H22 1.090348
C9 H21 1.087196
C10 C12 1.514930
C10 H23 1.090955
C11 H24 1.090378
C11 H25 1.087086
C12 H26 1.096450
C12 H27 1.089567
C13 C14 1.394901
C13 C15 1.392696
C14 C16 1.386477
C15 C17 1.384636
C15 H28 1.080329
C16 C19 1.383155
C16 H29 1.081313
C17 C19 1.382861
C17 H30 1.081198
C18 H31 1.078479
C20 H32 1.079039

Solvation input

CPCM Dielectric -0.01993439Eh

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 -4236.79752992 Eh
Nuclear Repulsion 2271.24011357 Eh
Electronic Energy -6508.03764349 Eh
One Electron Energy -10381.45761744 Eh
Two Electron Energy 3873.41997395 Eh
Potential Energy -8465.47351476 Eh
Kinetic Energy 4228.67598484 Eh
Virial Ratio 2.00192059
Dispersion correction -0.019837022 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.34387 2.42447 1.08060
y 28.77808 -28.42315 0.35493
z -18.05670 17.00040 -1.05629
μ [Debye] 3.94546

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4236.79752992 Eh
Final Single Point Energy -4236.81736694
CPCM Dielectric -0.01993439 Eh
Nuclear Repulsion 2271.24011357 Eh
Dispersion correction -0.019837022 Eh

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