GENERAL INFO

Title: Phorate_CONF192_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/310673
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 2.088610
S1 C9 1.812600
S2 C10 1.819210
S2 C9 1.810676
S3 P4 1.928130
P4 O6 1.601804
P4 O5 1.595423
O5 C7 1.441830
O6 C8 1.442012
C7 C11 1.508333
C7 H15 1.091384
C7 H14 1.088398
C8 C12 1.508319
C8 H17 1.091519
C8 H16 1.088447
C9 H19 1.090720
C9 H18 1.090705
C10 C13 1.515640
C10 H20 1.091344
C10 H21 1.091092
C11 H22 1.090389
C11 H23 1.090364
C11 H24 1.089797
C12 H27 1.090199
C12 H25 1.090034
C12 H26 1.089816
C13 H29 1.091505
C13 H28 1.089966
C13 H30 1.089604

Solvation input

CPCM Dielectric -0.01807930Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1963.54970610 Eh
Nuclear Repulsion 1441.91482589 Eh
Electronic Energy -3405.46453200 Eh
One Electron Energy -5575.95474950 Eh
Two Electron Energy 2170.49021750 Eh
Potential Energy -3922.31125599 Eh
Kinetic Energy 1958.76154989 Eh
Virial Ratio 2.00244448
Dispersion correction -0.014026331 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.90493 -0.75255 0.15238
y 4.85340 -4.92168 -0.06828
z 7.21140 -6.66122 0.55018
μ [Debye] 1.46144

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1963.5497061 Eh
CPCM Dielectric -0.0180793 Eh
Nuclear Repulsion 1441.91482589 Eh
Dispersion correction -0.014026331 Eh

Report data Creative Commons License
This HTML file Creative Commons License