GENERAL INFO

Title: Thiometon_CONF122_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390300
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 2.087265
S1 C7 1.819308
S2 C9 1.815605
S2 C8 1.808415
S3 P4 1.926506
P4 O6 1.602164
P4 O5 1.601494
O5 C11 1.431296
O6 C12 1.428829
C7 H13 1.090329
C7 C8 1.514674
C7 H14 1.090720
C8 H15 1.091685
C8 H16 1.092088
C9 C10 1.515030
C9 H18 1.091090
C9 H17 1.091246
C10 H19 1.091264
C10 H20 1.090255
C10 H21 1.089600
C11 H24 1.090689
C11 H23 1.086478
C11 H22 1.090210
C12 H26 1.091720
C12 H25 1.090456
C12 H27 1.086612

Solvation input

CPCM Dielectric -0.02071203Eh

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 -1924.22760735 Eh
Nuclear Repulsion 1277.13397229 Eh
Electronic Energy -3201.36157964 Eh
One Electron Energy -5193.68374142 Eh
Two Electron Energy 1992.32216178 Eh
Potential Energy -3843.86389933 Eh
Kinetic Energy 1919.63629199 Eh
Virial Ratio 2.00239176
Dispersion correction -0.012046736 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.44144 -15.83625 1.60519
y 0.02110 0.39404 0.41514
z -0.22290 0.93398 0.71108
μ [Debye] 4.58553

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22760735 Eh
Final Single Point Energy -1924.23965408
CPCM Dielectric -0.02071203 Eh
Nuclear Repulsion 1277.13397229 Eh
Dispersion correction -0.012046736 Eh

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