GENERAL INFO

Title: Thiometon_CONF65_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390349
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 2.100023
S1 C7 1.830734
S2 C8 1.812035
S2 C9 1.819419
S3 P4 1.921409
P4 O5 1.594853
P4 O6 1.605884
O5 C11 1.431508
O6 C12 1.426915
C7 H14 1.090367
C7 H13 1.088856
C7 C8 1.514233
C8 H16 1.091023
C8 H15 1.091096
C9 H17 1.089994
C9 C10 1.516956
C9 H18 1.090330
C10 H21 1.089750
C10 H19 1.090218
C10 H20 1.090614
C11 H24 1.091604
C11 H22 1.086972
C11 H23 1.089424
C12 H27 1.090761
C12 H26 1.087317
C12 H25 1.091729

Solvation input

CPCM Dielectric -0.01700410Eh

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 -1924.23643661 Eh
Nuclear Repulsion 1256.16576188 Eh
Electronic Energy -3180.40219849 Eh
One Electron Energy -5151.56798489 Eh
Two Electron Energy 1971.16578640 Eh
Potential Energy -3843.85368286 Eh
Kinetic Energy 1919.61724625 Eh
Virial Ratio 2.00240631
Dispersion correction -0.011476708 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.86587 -9.73919 -0.87332
y -1.84669 2.80695 0.96026
z -5.48095 4.88372 -0.59722
μ [Debye] 3.63171

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23643661 Eh
Final Single Point Energy -1924.24791332
CPCM Dielectric -0.0170041 Eh
Nuclear Repulsion 1256.16576188 Eh
Dispersion correction -0.011476708 Eh

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