GENERAL INFO

Title: Profenofos_CONF505_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395485
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 1.883892
Cl2 C13 1.721298
S3 P4 2.068747
S3 C8 1.838094
P4 O5 1.626765
P4 O7 1.475921
P4 O6 1.581292
O5 C11 1.365406
O6 C12 1.445748
C8 C9 1.517085
C8 H20 1.091122
C8 H19 1.090313
C9 C10 1.521508
C9 H21 1.090390
C9 H22 1.092141
C10 H24 1.090472
C10 H23 1.091459
C10 H25 1.091530
C11 C14 1.385003
C11 C13 1.389929
C12 C15 1.506256
C12 H26 1.091974
C12 H27 1.089426
C13 C16 1.385115
C14 C17 1.385312
C14 H28 1.081766
C15 H31 1.090370
C15 H29 1.090658
C15 H30 1.090178
C16 H32 1.081637
C16 C18 1.386153
C17 H33 1.081354
C17 C18 1.386502

Solvation input

CPCM Dielectric -0.02073251Eh

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 -4428.06777702 Eh
Nuclear Repulsion 2240.51405763 Eh
Electronic Energy -6668.58183465 Eh
One Electron Energy -10593.17410233 Eh
Two Electron Energy 3924.59226768 Eh
Potential Energy -8847.48720788 Eh
Kinetic Energy 4419.41943087 Eh
Virial Ratio 2.00195690
Dispersion correction -0.016838647 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -78.73441 77.84493 -0.88948
y -11.15893 11.29475 0.13582
z -3.72303 4.94232 1.21928
μ [Debye] 3.85170

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06777702 Eh
Final Single Point Energy -4428.08461566
CPCM Dielectric -0.02073251 Eh
Nuclear Repulsion 2240.51405763 Eh
Dispersion correction -0.016838647 Eh

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