GENERAL INFO

Title: Fenthion_CONF20_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383449
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 1.761816
S1 C14 1.797577
S2 P3 1.917990
P3 O5 1.589601
P3 O4 1.614975
P3 O6 1.595296
O4 C8 1.384933
O5 C15 1.431977
O6 C16 1.430137
C7 C9 1.405732
C7 C10 1.389414
C7 C13 1.497977
C8 C11 1.381312
C8 C10 1.386061
C9 C12 1.391460
C10 H17 1.083629
C11 H18 1.081738
C11 C12 1.387570
C12 H19 1.081215
C13 H20 1.092728
C13 H22 1.089135
C13 H21 1.092526
C14 H23 1.089301
C14 H24 1.089330
C14 H25 1.089574
C15 H26 1.087780
C15 H28 1.091297
C15 H27 1.090793
C16 H29 1.090300
C16 H31 1.090077
C16 H30 1.088163

Solvation input

CPCM Dielectric -0.01957297Eh

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 -1753.70962253 Eh
Nuclear Repulsion 1543.15064492 Eh
Electronic Energy -3296.86026746 Eh
One Electron Energy -5481.60262152 Eh
Two Electron Energy 2184.74235406 Eh
Potential Energy -3502.52702019 Eh
Kinetic Energy 1748.81739766 Eh
Virial Ratio 2.00279745
Dispersion correction -0.013586163 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.01504 6.95627 -0.05877
y 6.14992 -5.37402 0.77590
z -4.31641 3.80212 -0.51428
μ [Debye] 2.37078

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1753.70962253 Eh
Final Single Point Energy -1753.7232087
CPCM Dielectric -0.01957297 Eh
Nuclear Repulsion 1543.15064492 Eh
Dispersion correction -0.013586163 Eh

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