GENERAL INFO

Title: Phorate_CONF76_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/310376
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 2.077401
S1 C9 1.828000
S2 C10 1.818504
S2 C9 1.801908
S3 P4 1.930221
P4 O6 1.603320
P4 O5 1.598578
O5 C7 1.445813
O6 C8 1.443328
C7 C11 1.508458
C7 H15 1.091586
C7 H14 1.088457
C8 C12 1.507750
C8 H17 1.091316
C8 H16 1.088462
C9 H18 1.090647
C9 H19 1.089509
C10 C13 1.514571
C10 H20 1.091075
C10 H21 1.089494
C11 H23 1.090398
C11 H22 1.090272
C11 H24 1.089820
C12 H25 1.090296
C12 H26 1.090142
C12 H27 1.089988
C13 H29 1.091451
C13 H30 1.090795
C13 H28 1.089417

Solvation input

CPCM Dielectric -0.01869324Eh

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 -1963.55051914 Eh
Nuclear Repulsion 1444.39007879 Eh
Electronic Energy -3407.94059793 Eh
One Electron Energy -5580.55085670 Eh
Two Electron Energy 2172.61025877 Eh
Potential Energy -3922.30411434 Eh
Kinetic Energy 1958.75359520 Eh
Virial Ratio 2.00244897
Dispersion correction -0.014821127 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.66067 1.14388 -0.51679
y 6.49440 -5.99496 0.49945
z 6.41531 -5.95302 0.46229
μ [Debye] 2.17206

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1963.55051914 Eh
CPCM Dielectric -0.01869324 Eh
Nuclear Repulsion 1444.39007879 Eh
Dispersion correction -0.014821127 Eh

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