GENERAL INFO

Title: Fenthion_CONF55_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383434
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H15O3PS2
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
S1 C9 1.774545
S1 C14 1.811661
S2 P3 1.913213
P3 O6 1.592057
P3 O4 1.611838
P3 O5 1.596367
O4 C8 1.382035
O5 C15 1.429822
O6 C16 1.431611
C7 C10 1.392184
C7 C9 1.402197
C7 C13 1.496707
C8 C10 1.383517
C8 C11 1.383156
C9 C12 1.392216
C10 H17 1.083712
C11 C12 1.384841
C11 H18 1.081979
C12 H19 1.082174
C13 H22 1.089246
C13 H20 1.088856
C13 H21 1.091681
C14 H24 1.088306
C14 H23 1.088415
C14 H25 1.089731
C15 H26 1.090478
C15 H28 1.087702
C15 H27 1.090854
C16 H31 1.090830
C16 H29 1.089943
C16 H30 1.086776

Solvation input

CPCM Dielectric -0.02089430Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1753.70790434 Eh
Nuclear Repulsion 1541.92264024 Eh
Electronic Energy -3295.63054457 Eh
One Electron Energy -5478.70033171 Eh
Two Electron Energy 2183.06978713 Eh
Potential Energy -3502.54663987 Eh
Kinetic Energy 1748.83873553 Eh
Virial Ratio 2.00278423
Dispersion correction -0.013991257 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.46600 9.91231 -0.55369
y 14.45537 -12.05984 2.39553
z 2.47937 -2.32594 0.15343
μ [Debye] 6.26164

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1753.70790434 Eh
Final Single Point Energy -1753.72189559
CPCM Dielectric -0.0208943 Eh
Nuclear Repulsion 1541.92264024 Eh
Dispersion correction -0.013991257 Eh

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