GENERAL INFO

Title: Thiometon_CONF56_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390198
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 2.083098
S1 C7 1.831562
S2 C8 1.812129
S2 C9 1.819668
S3 P4 1.924572
P4 O5 1.601477
P4 O6 1.609558
O5 C11 1.435462
O6 C12 1.434192
C7 H14 1.090073
C7 H13 1.089488
C7 C8 1.515554
C8 H16 1.089462
C8 H15 1.090350
C9 H18 1.090947
C9 H17 1.091195
C9 C10 1.515730
C10 H20 1.091449
C10 H19 1.089734
C10 H21 1.090761
C11 H24 1.089851
C11 H22 1.090585
C11 H23 1.086863
C12 H27 1.089905
C12 H25 1.086961
C12 H26 1.090509

Solvation input

CPCM Dielectric -0.02047474Eh

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 -1924.22723612 Eh
Nuclear Repulsion 1285.84190175 Eh
Electronic Energy -3210.06913787 Eh
One Electron Energy -5211.04871732 Eh
Two Electron Energy 2000.97957945 Eh
Potential Energy -3843.84494223 Eh
Kinetic Energy 1919.61770611 Eh
Virial Ratio 2.00240128
Dispersion correction -0.012954186 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.67597 -3.17340 -1.49743
y -5.69544 6.00921 0.31376
z -8.45961 7.48590 -0.97371
μ [Debye] 4.60960

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22723612 Eh
Final Single Point Energy -1924.24019031
CPCM Dielectric -0.02047474 Eh
Nuclear Repulsion 1285.84190175 Eh
Dispersion correction -0.012954186 Eh

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