GENERAL INFO

Title: bromuconazole_trans_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/438585
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 1.947236
Cl2 C14 1.736569
Cl3 C19 1.727224
O4 C12 1.412533
O4 C8 1.417130
N5 N6 1.334860
N5 C18 1.337521
N5 C11 1.441395
N6 C20 1.307642
N7 C18 1.310173
N7 C20 1.348795
C8 C11 1.537220
C8 C13 1.524656
C8 C9 1.552367
C9 H21 1.088965
C9 H22 1.089906
C9 C10 1.521758
C10 H23 1.091272
C10 C12 1.514589
C11 H25 1.089570
C11 H24 1.088491
C12 H27 1.090025
C12 H26 1.097483
C13 C14 1.395041
C13 C15 1.392995
C14 C16 1.386504
C15 H28 1.080253
C15 C17 1.384553
C16 C19 1.383270
C16 H29 1.081216
C17 C19 1.382759
C17 H30 1.081107
C18 H31 1.079914
C20 H32 1.079164

Solvation input

CPCM Dielectric -0.02389416Eh

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 -4236.79509351 Eh
Nuclear Repulsion 2270.24604203 Eh
Electronic Energy -6507.04113553 Eh
One Electron Energy -10379.28182882 Eh
Two Electron Energy 3872.24069329 Eh
Potential Energy -8465.47197362 Eh
Kinetic Energy 4228.67688011 Eh
Virial Ratio 2.00191980
Dispersion correction -0.019959047 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.78117 12.15476 0.37359
y 33.69083 -34.28457 -0.59374
z -16.16025 17.13094 0.97069
μ [Debye] 3.04415

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4236.79509351 Eh
Final Single Point Energy -4236.81505255
CPCM Dielectric -0.02389416 Eh
Nuclear Repulsion 2270.24604203 Eh
Dispersion correction -0.019959047 Eh

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