GENERAL INFO

Title: Phorate_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/310997
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C7H17O2PS3
Calculation type: Single point
Method:

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 P4 2.084920
S1 C9 1.824126
S2 C10 1.814153
S2 C9 1.798577
S3 P4 1.928063
P4 O5 1.602354
P4 O6 1.597217
O5 C7 1.437946
O6 C8 1.439445
C7 C11 1.509537
C7 H14 1.092080
C7 H15 1.089169
C8 C12 1.509406
C8 H16 1.092038
C8 H17 1.088948
C9 H18 1.090492
C9 H19 1.090228
C10 C13 1.515715
C10 H21 1.092157
C10 H20 1.091453
C11 H24 1.090732
C11 H23 1.090313
C11 H22 1.090127
C12 H26 1.090639
C12 H27 1.090573
C12 H25 1.090310
C13 H30 1.091649
C13 H28 1.090632
C13 H29 1.090204

Solvation input

CPCM Dielectric -0.01529084Eh

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 -1963.56328543 Eh
Nuclear Repulsion 1439.80596970 Eh
Electronic Energy -3403.36925513 Eh
One Electron Energy -5571.57279901 Eh
Two Electron Energy 2168.20354387 Eh
Potential Energy -3922.31493362 Eh
Kinetic Energy 1958.75164819 Eh
Virial Ratio 2.00245648
Dispersion correction -0.013777817 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.98238 -0.87109 0.11129
y -0.97776 1.12892 0.15116
z -6.90713 5.84086 -1.06627
μ [Debye] 2.75193

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1963.56328543 Eh
CPCM Dielectric -0.01529084 Eh
Nuclear Repulsion 1439.8059697 Eh
Dispersion correction -0.013777817 Eh

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