GENERAL INFO

Title: Phorate_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/310497
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 2.082453
S1 C9 1.831853
S2 C10 1.816822
S2 C9 1.795107
S3 P4 1.928586
P4 O5 1.602843
P4 O6 1.598485
O5 C7 1.440052
O6 C8 1.441567
C7 C11 1.509130
C7 H14 1.091752
C7 H15 1.088473
C8 C12 1.509147
C8 H16 1.091497
C8 H17 1.088351
C9 H18 1.091187
C9 H19 1.089521
C10 C13 1.516517
C10 H20 1.091664
C10 H21 1.091382
C11 H23 1.090256
C11 H22 1.090022
C11 H24 1.089843
C12 H25 1.090431
C12 H27 1.090199
C12 H26 1.089924
C13 H30 1.091394
C13 H28 1.089752
C13 H29 1.088135

Solvation input

CPCM Dielectric -0.01846530Eh

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 -1963.55023022 Eh
Nuclear Repulsion 1450.39641643 Eh
Electronic Energy -3413.94664665 Eh
One Electron Energy -5593.06593125 Eh
Two Electron Energy 2179.11928459 Eh
Potential Energy -3922.31523098 Eh
Kinetic Energy 1958.76500076 Eh
Virial Ratio 2.00244298
Dispersion correction -0.014215935 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.80950 1.20376 0.39426
y -2.35663 2.48718 0.13055
z -8.04150 7.10387 -0.93763
μ [Debye] 2.60659

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1963.55023022 Eh
CPCM Dielectric -0.0184653 Eh
Nuclear Repulsion 1450.39641643 Eh
Dispersion correction -0.014215935 Eh

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