GENERAL INFO

Title: Profenofos_CONF726_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395456
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 1.883668
Cl2 C13 1.720937
S3 P4 2.051513
S3 C8 1.838675
P4 O7 1.478148
P4 O6 1.589298
P4 O5 1.631893
O5 C11 1.370241
O6 C12 1.446273
C8 H19 1.091332
C8 C9 1.516678
C8 H20 1.089048
C9 H21 1.090532
C9 H22 1.094079
C9 C10 1.518864
C10 H25 1.091236
C10 H24 1.091937
C10 H23 1.090463
C11 C13 1.390171
C11 C14 1.385171
C12 H27 1.088972
C12 H26 1.091044
C12 C15 1.507130
C13 C16 1.386562
C14 C17 1.384577
C14 H28 1.081867
C15 H31 1.090548
C15 H29 1.090769
C15 H30 1.090960
C16 H32 1.081814
C16 C18 1.386399
C17 H33 1.081277
C17 C18 1.386087

Solvation input

CPCM Dielectric -0.02031893Eh

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 -4428.06643408 Eh
Nuclear Repulsion 2279.40960448 Eh
Electronic Energy -6707.47603856 Eh
One Electron Energy -10670.73059228 Eh
Two Electron Energy 3963.25455371 Eh
Potential Energy -8847.48302855 Eh
Kinetic Energy 4419.41659447 Eh
Virial Ratio 2.00195724
Dispersion correction -0.019199523 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -62.94381 62.55497 -0.38883
y -23.44322 23.54858 0.10536
z -5.02161 6.59733 1.57572
μ [Debye] 4.13400

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06643408 Eh
Final Single Point Energy -4428.0856336
CPCM Dielectric -0.02031893 Eh
Nuclear Repulsion 2279.40960448 Eh
Dispersion correction -0.019199523 Eh

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