GENERAL INFO

Title: Phorate_CONF81_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/310750
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 2.082600
S1 C9 1.829512
S2 C10 1.814320
S2 C9 1.796003
S3 P4 1.931183
P4 O5 1.603374
P4 O6 1.599350
O5 C7 1.442542
O6 C8 1.444139
C7 C11 1.508868
C7 H14 1.091557
C7 H15 1.089150
C8 C12 1.508419
C8 H16 1.091958
C8 H17 1.089110
C9 H18 1.090333
C9 H19 1.089282
C10 C13 1.514347
C10 H21 1.091721
C10 H20 1.091639
C11 H22 1.091013
C11 H23 1.090287
C11 H24 1.090203
C12 H26 1.090818
C12 H27 1.090375
C12 H25 1.090049
C13 H30 1.091885
C13 H28 1.090501
C13 H29 1.089840

Solvation input

CPCM Dielectric -0.01434461Eh

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 -1963.56230773 Eh
Nuclear Repulsion 1424.87488571 Eh
Electronic Energy -3388.43719344 Eh
One Electron Energy -5541.17303132 Eh
Two Electron Energy 2152.73583788 Eh
Potential Energy -3922.30354210 Eh
Kinetic Energy 1958.74123437 Eh
Virial Ratio 2.00246131
Dispersion correction -0.014297000 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.42939 1.69843 -0.73096
y 9.61679 -8.90005 0.71674
z 5.03396 -4.90880 0.12516
μ [Debye] 2.62148

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1963.56230773 Eh
CPCM Dielectric -0.01434461 Eh
Nuclear Repulsion 1424.87488571 Eh
Dispersion correction -0.014297000 Eh

Report data Creative Commons License
This HTML file Creative Commons License