GENERAL INFO

Title: Thiometon_CONF26_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390234
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 2.085180
S1 C7 1.834708
S2 C9 1.816978
S2 C8 1.817547
S3 P4 1.923134
P4 O6 1.598205
P4 O5 1.601921
O5 C11 1.431857
O6 C12 1.434414
C7 H14 1.088033
C7 C8 1.516380
C7 H13 1.089411
C8 H16 1.090652
C8 H15 1.089879
C9 H17 1.091612
C9 H18 1.091231
C9 C10 1.515573
C10 H19 1.091331
C10 H21 1.089374
C10 H20 1.089365
C11 H22 1.090588
C11 H24 1.090173
C11 H23 1.086704
C12 H26 1.086514
C12 H25 1.088846
C12 H27 1.090773

Solvation input

CPCM Dielectric -0.01872618Eh

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 -1924.22685275 Eh
Nuclear Repulsion 1264.31344736 Eh
Electronic Energy -3188.54030011 Eh
One Electron Energy -5168.11579925 Eh
Two Electron Energy 1979.57549914 Eh
Potential Energy -3843.85323964 Eh
Kinetic Energy 1919.62638689 Eh
Virial Ratio 2.00239654
Dispersion correction -0.011861427 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.09406 -6.17536 -1.08130
y -1.59900 2.57750 0.97850
z -2.55223 2.32840 -0.22382
μ [Debye] 3.75014

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22685275 Eh
Final Single Point Energy -1924.23871418
CPCM Dielectric -0.01872618 Eh
Nuclear Repulsion 1264.31344736 Eh
Dispersion correction -0.011861427 Eh

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