GENERAL INFO

Title: Thiometon_CONF161_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390486
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 2.079791
S1 C7 1.823241
S2 C8 1.811576
S2 C9 1.819620
S3 P4 1.926324
P4 O5 1.605052
P4 O6 1.600433
O5 C11 1.429208
O6 C12 1.433183
C7 H13 1.091375
C7 H14 1.090489
C7 C8 1.514793
C8 H16 1.092816
C8 H15 1.091485
C9 H17 1.091540
C9 C10 1.517894
C9 H18 1.089242
C10 H20 1.091383
C10 H21 1.090716
C10 H19 1.090815
C11 H23 1.091595
C11 H24 1.090219
C11 H22 1.087158
C12 H27 1.090022
C12 H25 1.087219
C12 H26 1.090507

Solvation input

CPCM Dielectric -0.01514705Eh

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 -1924.23629656 Eh
Nuclear Repulsion 1280.90711531 Eh
Electronic Energy -3205.14341187 Eh
One Electron Energy -5201.38795174 Eh
Two Electron Energy 1996.24453987 Eh
Potential Energy -3843.86021569 Eh
Kinetic Energy 1919.62391913 Eh
Virial Ratio 2.00240275
Dispersion correction -0.011639537 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.27440 -6.02595 -0.75155
y -5.95407 5.69072 -0.26335
z -7.28187 6.82653 -0.45534
μ [Debye] 2.33169

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23629656 Eh
Final Single Point Energy -1924.2479361
CPCM Dielectric -0.01514705 Eh
Nuclear Repulsion 1280.90711531 Eh
Dispersion correction -0.011639537 Eh

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