GENERAL INFO

Title: Thiometon_CONF291_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390408
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 2.067783
S1 C7 1.837146
S2 C8 1.814523
S2 C9 1.818044
S3 P4 1.923468
P4 O5 1.607456
P4 O6 1.597885
O5 C11 1.427880
O6 C12 1.432257
C7 H13 1.088455
C7 C8 1.515214
C7 H14 1.091101
C8 H16 1.089447
C8 H15 1.090912
C9 H18 1.091605
C9 C10 1.515444
C9 H17 1.091519
C10 H20 1.090605
C10 H21 1.091973
C10 H19 1.089964
C11 H22 1.092502
C11 H23 1.091615
C11 H24 1.088535
C12 H27 1.090947
C12 H25 1.087153
C12 H26 1.089911

Solvation input

CPCM Dielectric -0.01914184Eh

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 -1924.23923295 Eh
Nuclear Repulsion 1240.84746504 Eh
Electronic Energy -3165.08669799 Eh
One Electron Energy -5120.71802038 Eh
Two Electron Energy 1955.63132239 Eh
Potential Energy -3843.84788767 Eh
Kinetic Energy 1919.60865473 Eh
Virial Ratio 2.00241225
Dispersion correction -0.011328794 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.97949 -16.51692 1.46258
y 5.76805 -4.83068 0.93737
z 4.35969 -3.99047 0.36921
μ [Debye] 4.51418

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23923295 Eh
Final Single Point Energy -1924.25056174
CPCM Dielectric -0.01914184 Eh
Nuclear Repulsion 1240.84746504 Eh
Dispersion correction -0.011328794 Eh

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