GENERAL INFO

Title: Profenofos_CONF899_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395365
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H15BrClO3PS
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 C18 1.884543
Cl2 C13 1.721826
S3 P4 2.061295
S3 C8 1.837637
P4 O6 1.580314
P4 O7 1.478787
P4 O5 1.638658
O5 C11 1.364092
O6 C12 1.448302
C8 H19 1.090850
C8 C9 1.516888
C8 H20 1.090164
C9 H21 1.092218
C9 H22 1.090775
C9 C10 1.521205
C10 H24 1.091333
C10 H25 1.091314
C10 H23 1.090201
C11 C14 1.386127
C11 C13 1.391355
C12 C15 1.507689
C12 H27 1.088158
C12 H26 1.090956
C13 C16 1.385989
C14 C17 1.385017
C14 H28 1.081187
C15 H29 1.089451
C15 H31 1.090263
C15 H30 1.089654
C16 C18 1.385791
C16 H32 1.081574
C17 C18 1.386288
C17 H33 1.081370

Solvation input

CPCM Dielectric -0.02046376Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Br 3.0600
Cl 2.3800
S 2.4900
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -4428.06525325 Eh
Nuclear Repulsion 2254.93665603 Eh
Electronic Energy -6683.00190929 Eh
One Electron Energy -10622.08202560 Eh
Two Electron Energy 3939.08011632 Eh
Potential Energy -8847.48171021 Eh
Kinetic Energy 4419.41645696 Eh
Virial Ratio 2.00195700
Dispersion correction -0.017660309 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -63.04408 62.83935 -0.20473
y -3.01946 3.39195 0.37250
z -9.81203 9.57323 -0.23879
μ [Debye] 1.23922

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06525325 Eh
Final Single Point Energy -4428.08291356
CPCM Dielectric -0.02046376 Eh
Nuclear Repulsion 2254.93665603 Eh
Dispersion correction -0.017660309 Eh

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