GENERAL INFO

Title: Thiometon_CONF123_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390514
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 2.084585
S1 C7 1.828552
S2 C8 1.812435
S2 C9 1.819134
S3 P4 1.928346
P4 O6 1.606717
P4 O5 1.598254
O5 C11 1.433235
O6 C12 1.425855
C7 H14 1.090403
C7 H13 1.089098
C7 C8 1.514855
C8 H16 1.090963
C8 H15 1.090840
C9 C10 1.517000
C9 H18 1.091332
C9 H17 1.090649
C10 H20 1.090538
C10 H21 1.090635
C10 H19 1.090892
C11 H22 1.087033
C11 H23 1.090786
C11 H24 1.089899
C12 H25 1.090971
C12 H27 1.087800
C12 H26 1.092239

Solvation input

CPCM Dielectric -0.01569698Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1924.23743634 Eh
Nuclear Repulsion 1256.15523642 Eh
Electronic Energy -3180.39267276 Eh
One Electron Energy -5151.61417298 Eh
Two Electron Energy 1971.22150022 Eh
Potential Energy -3843.85551031 Eh
Kinetic Energy 1919.61807397 Eh
Virial Ratio 2.00240640
Dispersion correction -0.011516668 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.87189 -9.66398 -0.79209
y -8.42827 8.02004 -0.40823
z -3.45546 3.06270 -0.39275
μ [Debye] 2.47524

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23743634 Eh
Final Single Point Energy -1924.24895301
CPCM Dielectric -0.01569698 Eh
Nuclear Repulsion 1256.15523642 Eh
Dispersion correction -0.011516668 Eh

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