GENERAL INFO

Title: Thiometon_CONF68_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390185
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 2.074090
S1 C7 1.835997
S2 C9 1.818621
S2 C8 1.818210
S3 P4 1.929027
P4 O5 1.604558
P4 O6 1.599528
O5 C11 1.430530
O6 C12 1.433574
C7 H14 1.088836
C7 C8 1.515350
C7 H13 1.089996
C8 H16 1.090357
C8 H15 1.090356
C9 H17 1.091508
C9 H18 1.091260
C9 C10 1.514980
C10 H21 1.090819
C10 H19 1.090051
C10 H20 1.092294
C11 H23 1.089672
C11 H22 1.090252
C11 H24 1.086439
C12 H27 1.088616
C12 H25 1.085421
C12 H26 1.088865

Solvation input

CPCM Dielectric -0.01748712Eh

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 -1924.22642356 Eh
Nuclear Repulsion 1267.30180207 Eh
Electronic Energy -3191.52822563 Eh
One Electron Energy -5174.07498814 Eh
Two Electron Energy 1982.54676251 Eh
Potential Energy -3843.86055042 Eh
Kinetic Energy 1919.63412686 Eh
Virial Ratio 2.00239228
Dispersion correction -0.012005562 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.16369 -5.94362 -0.77993
y -7.94894 7.53137 -0.41757
z -2.91769 2.83120 -0.08649
μ [Debye] 2.25939

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22642356 Eh
Final Single Point Energy -1924.23842912
CPCM Dielectric -0.01748712 Eh
Nuclear Repulsion 1267.30180207 Eh
Dispersion correction -0.012005562 Eh

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