GENERAL INFO

Title: Phorate_CONF797_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/310756
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 2.086167
S1 C9 1.832185
S2 C10 1.813299
S2 C9 1.792246
S3 P4 1.929787
P4 O5 1.602527
P4 O6 1.596363
O5 C7 1.440057
O6 C8 1.446215
C7 C11 1.505913
C7 H15 1.092996
C7 H14 1.091979
C8 C12 1.505548
C8 H17 1.092566
C8 H16 1.091241
C9 H18 1.091083
C9 H19 1.089253
C10 C13 1.516354
C10 H20 1.091656
C10 H21 1.090465
C11 H23 1.090395
C11 H24 1.090370
C11 H22 1.090335
C12 H25 1.090556
C12 H26 1.090381
C12 H27 1.090227
C13 H28 1.090664
C13 H30 1.090634
C13 H29 1.090390

Solvation input

CPCM Dielectric -0.01460311Eh

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 -1963.56353974 Eh
Nuclear Repulsion 1397.87473807 Eh
Electronic Energy -3361.43827781 Eh
One Electron Energy -5487.06962020 Eh
Two Electron Energy 2125.63134239 Eh
Potential Energy -3922.30594820 Eh
Kinetic Energy 1958.74240846 Eh
Virial Ratio 2.00246134
Dispersion correction -0.012691458 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.87870 2.19221 -0.68649
y 10.73170 -9.81224 0.91946
z 1.05977 -1.26477 -0.20500
μ [Debye] 2.96281

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1963.56353974 Eh
CPCM Dielectric -0.01460311 Eh
Nuclear Repulsion 1397.87473807 Eh
Dispersion correction -0.012691458 Eh

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