GENERAL INFO

Title: Thiometon_CONF148_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390281
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 2.071593
S1 C7 1.829064
S2 C8 1.812337
S2 C9 1.818902
S3 P4 1.929378
P4 O5 1.600550
P4 O6 1.605860
O5 C11 1.435058
O6 C12 1.430653
C7 H13 1.090698
C7 C8 1.515719
C7 H14 1.089895
C8 H16 1.091838
C8 H15 1.088864
C9 H17 1.090527
C9 H18 1.091585
C9 C10 1.514950
C10 H20 1.089542
C10 H21 1.090392
C10 H19 1.091465
C11 H23 1.090277
C11 H22 1.089761
C11 H24 1.086957
C12 H26 1.090196
C12 H27 1.091014
C12 H25 1.087062

Solvation input

CPCM Dielectric -0.01839285Eh

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 -1924.22497893 Eh
Nuclear Repulsion 1296.91784911 Eh
Electronic Energy -3221.14282803 Eh
One Electron Energy -5233.50913499 Eh
Two Electron Energy 2012.36630695 Eh
Potential Energy -3843.86109969 Eh
Kinetic Energy 1919.63612076 Eh
Virial Ratio 2.00239048
Dispersion correction -0.012608105 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.95551 -5.67502 -0.71952
y -7.77580 7.57923 -0.19657
z -0.49957 0.68513 0.18556
μ [Debye] 1.95367

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22497893 Eh
Final Single Point Energy -1924.23758703
CPCM Dielectric -0.01839285 Eh
Nuclear Repulsion 1296.91784911 Eh
Dispersion correction -0.012608105 Eh

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