GENERAL INFO

Title: Thiometon_CONF157_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390273
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 2.071003
S1 C7 1.829859
S2 C8 1.812944
S2 C9 1.822749
S3 P4 1.928679
P4 O5 1.604922
P4 O6 1.600781
O5 C11 1.431050
O6 C12 1.435653
C7 H14 1.090842
C7 C8 1.512567
C7 H13 1.089541
C8 H15 1.092719
C8 H16 1.088978
C9 H17 1.091827
C9 H18 1.088633
C9 C10 1.514273
C10 H19 1.090397
C10 H21 1.091411
C10 H20 1.090159
C11 H23 1.091126
C11 H24 1.089960
C11 H22 1.087014
C12 H27 1.086683
C12 H26 1.089790
C12 H25 1.090028

Solvation input

CPCM Dielectric -0.01761320Eh

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 -1924.22469129 Eh
Nuclear Repulsion 1295.41102258 Eh
Electronic Energy -3219.63571387 Eh
One Electron Energy -5230.32009100 Eh
Two Electron Energy 2010.68437713 Eh
Potential Energy -3843.86588630 Eh
Kinetic Energy 1919.64119501 Eh
Virial Ratio 2.00238768
Dispersion correction -0.012949798 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.46301 -5.25375 -0.79074
y -4.72341 4.60743 -0.11598
z 5.21235 -4.66853 0.54382
μ [Debye] 2.45709

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22469129 Eh
Final Single Point Energy -1924.23764109
CPCM Dielectric -0.0176132 Eh
Nuclear Repulsion 1295.41102258 Eh
Dispersion correction -0.012949798 Eh

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