GENERAL INFO

Title: Profenofos_CONF870_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395380
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 1.883696
Cl2 C13 1.721249
S3 P4 2.049328
S3 C8 1.842488
P4 O7 1.477761
P4 O6 1.589048
P4 O5 1.631861
O5 C11 1.368965
O6 C12 1.448011
C8 H20 1.088841
C8 C9 1.517961
C8 H19 1.088982
C9 H21 1.094062
C9 C10 1.518437
C9 H22 1.092695
C10 H24 1.091098
C10 H25 1.090272
C10 H23 1.090266
C11 C13 1.389949
C11 C14 1.385634
C12 H26 1.090522
C12 H27 1.088732
C12 C15 1.507307
C13 C16 1.386560
C14 C17 1.384309
C14 H28 1.081419
C15 H30 1.090016
C15 H31 1.090527
C15 H29 1.090908
C16 H32 1.081551
C16 C18 1.385976
C17 H33 1.081013
C17 C18 1.386210

Solvation input

CPCM Dielectric -0.02037418Eh

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 -4428.06536659 Eh
Nuclear Repulsion 2285.45209028 Eh
Electronic Energy -6713.51745687 Eh
One Electron Energy -10682.89467173 Eh
Two Electron Energy 3969.37721486 Eh
Potential Energy -8847.48848609 Eh
Kinetic Energy 4419.42311950 Eh
Virial Ratio 2.00195551
Dispersion correction -0.019616383 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -61.18108 60.67274 -0.50833
y -22.37275 22.39227 0.01952
z -5.14028 6.64891 1.50863
μ [Debye] 4.04676

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06536659 Eh
Final Single Point Energy -4428.08498297
CPCM Dielectric -0.02037418 Eh
Nuclear Repulsion 2285.45209028 Eh
Dispersion correction -0.019616383 Eh

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