GENERAL INFO

Title: Phorate_CONF802_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/310753
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 2.083896
S1 C9 1.831478
S2 C10 1.815954
S2 C9 1.794277
S3 P4 1.928967
P4 O5 1.602439
P4 O6 1.595489
O5 C7 1.438865
O6 C8 1.445031
C7 C11 1.505975
C7 H15 1.092733
C7 H14 1.092086
C8 C12 1.506128
C8 H17 1.092422
C8 H16 1.091114
C9 H18 1.091188
C9 H19 1.089505
C10 C13 1.516559
C10 H20 1.091330
C10 H21 1.090174
C11 H24 1.090056
C11 H23 1.089926
C11 H22 1.089911
C12 H25 1.090066
C12 H26 1.090011
C12 H27 1.089914
C13 H30 1.090121
C13 H29 1.090029
C13 H28 1.089782

Solvation input

CPCM Dielectric -0.01447508Eh

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 -1963.56385595 Eh
Nuclear Repulsion 1395.38622504 Eh
Electronic Energy -3358.95008099 Eh
One Electron Energy -5482.11894043 Eh
Two Electron Energy 2123.16885944 Eh
Potential Energy -3922.31114735 Eh
Kinetic Energy 1958.74729140 Eh
Virial Ratio 2.00245900
Dispersion correction -0.012526197 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.47378 1.78145 -0.69234
y 9.58982 -8.75372 0.83610
z 2.02744 -2.16094 -0.13350
μ [Debye] 2.78001

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1963.56385595 Eh
CPCM Dielectric -0.01447508 Eh
Nuclear Repulsion 1395.38622504 Eh
Dispersion correction -0.012526197 Eh

Report data Creative Commons License
This HTML file Creative Commons License