GENERAL INFO

Title: Profenofos_CONF788_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395422
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 1.884407
Cl2 C13 1.719769
S3 P4 2.062039
S3 C8 1.836892
P4 O7 1.477071
P4 O6 1.590353
P4 O5 1.627878
O5 C11 1.370861
O6 C12 1.443674
C8 H20 1.090336
C8 C9 1.516665
C8 H19 1.089347
C9 C10 1.517519
C9 H22 1.094291
C9 H21 1.092510
C10 H25 1.090064
C10 H24 1.090911
C10 H23 1.090659
C11 C13 1.389971
C11 C14 1.385444
C12 H27 1.089113
C12 C15 1.507834
C12 H26 1.092916
C13 C16 1.386980
C14 C17 1.384309
C14 H28 1.081477
C15 H29 1.089726
C15 H30 1.090618
C15 H31 1.090465
C16 C18 1.385499
C16 H32 1.081727
C17 H33 1.081491
C17 C18 1.386566

Solvation input

CPCM Dielectric -0.01990132Eh

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 -4428.06542633 Eh
Nuclear Repulsion 2247.92301644 Eh
Electronic Energy -6675.98844277 Eh
One Electron Energy -10608.69640015 Eh
Two Electron Energy 3932.70795738 Eh
Potential Energy -8847.48516758 Eh
Kinetic Energy 4419.41974125 Eh
Virial Ratio 2.00195629
Dispersion correction -0.017693925 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -71.09700 69.83630 -1.26070
y -19.98046 20.20015 0.21969
z -7.65358 8.69186 1.03828
μ [Debye] 4.18870

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06542633 Eh
Final Single Point Energy -4428.08312026
CPCM Dielectric -0.01990132 Eh
Nuclear Repulsion 2247.92301644 Eh
Dispersion correction -0.017693925 Eh

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