GENERAL INFO

Title: Thiometon_CONF73_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390179
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 2.097951
S1 C7 1.830357
S2 C8 1.812366
S2 C9 1.818346
S3 P4 1.922120
P4 O5 1.597117
P4 O6 1.605882
O5 C11 1.435075
O6 C12 1.430309
C7 H14 1.089893
C7 H13 1.088617
C7 C8 1.514895
C8 H16 1.091080
C8 H15 1.090419
C9 C10 1.516550
C9 H18 1.091155
C9 H17 1.090593
C10 H19 1.090409
C10 H20 1.090537
C10 H21 1.090792
C11 H24 1.091209
C11 H22 1.086603
C11 H23 1.089181
C12 H27 1.090457
C12 H26 1.086904
C12 H25 1.091476

Solvation input

CPCM Dielectric -0.01964375Eh

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 -1924.22719191 Eh
Nuclear Repulsion 1259.93274681 Eh
Electronic Energy -3184.15993872 Eh
One Electron Energy -5159.16542060 Eh
Two Electron Energy 1975.00548188 Eh
Potential Energy -3843.84397148 Eh
Kinetic Energy 1919.61677957 Eh
Virial Ratio 2.00240174
Dispersion correction -0.011531493 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.53740 -9.48825 -0.95085
y -1.64696 2.67054 1.02357
z -5.08030 4.37230 -0.70800
μ [Debye] 3.98105

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22719191 Eh
Final Single Point Energy -1924.2387234
CPCM Dielectric -0.01964375 Eh
Nuclear Repulsion 1259.93274681 Eh
Dispersion correction -0.011531493 Eh

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