GENERAL INFO

Title: Thiometon_CONF203_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390249
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C6H15O2PS3
Calculation type: Single point
Method: DFT ( wb97x-d3 )

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 2.089347
S1 C7 1.820187
S2 C8 1.805912
S2 C9 1.816751
S3 P4 1.926116
P4 O6 1.601488
P4 O5 1.601550
O5 C11 1.430824
O6 C12 1.428961
C7 H13 1.090509
C7 H14 1.090560
C7 C8 1.515734
C8 H16 1.092497
C8 H15 1.091006
C9 H17 1.090516
C9 C10 1.517536
C9 H18 1.091140
C10 H19 1.089903
C10 H20 1.089751
C10 H21 1.090166
C11 H23 1.086214
C11 H24 1.090620
C11 H22 1.090180
C12 H27 1.090299
C12 H25 1.091545
C12 H26 1.086666

Solvation input

CPCM Dielectric -0.02021896Eh

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 -1924.22738401 Eh
Nuclear Repulsion 1272.41451534 Eh
Electronic Energy -3196.64189935 Eh
One Electron Energy -5184.35563881 Eh
Two Electron Energy 1987.71373946 Eh
Potential Energy -3843.86791966 Eh
Kinetic Energy 1919.64053565 Eh
Virial Ratio 2.00238943
Dispersion correction -0.011505527 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.37145 -15.79369 1.57776
y 1.54255 -1.16255 0.38000
z -1.92845 2.76083 0.83238
μ [Debye] 4.63596

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22738401 Eh
Final Single Point Energy -1924.23888954
CPCM Dielectric -0.02021896 Eh
Nuclear Repulsion 1272.41451534 Eh
Dispersion correction -0.011505527 Eh

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