GENERAL INFO

Title: Thiometon_CONF36_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390379
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 C7 1.836002
S1 P4 2.089356
S2 C8 1.814110
S2 C9 1.823743
S3 P4 1.922903
P4 O6 1.602833
P4 O5 1.595635
O5 C11 1.431831
O6 C12 1.428812
C7 H14 1.089316
C7 H13 1.088495
C7 C8 1.514042
C8 H15 1.091306
C8 H16 1.090374
C9 C10 1.516036
C9 H18 1.090882
C9 H17 1.091264
C10 H19 1.089551
C10 H21 1.089993
C10 H20 1.092082
C11 H23 1.089387
C11 H22 1.087341
C11 H24 1.091170
C12 H26 1.090252
C12 H25 1.086766
C12 H27 1.090338

Solvation input

CPCM Dielectric -0.01641941Eh

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 -1924.23597215 Eh
Nuclear Repulsion 1259.23791857 Eh
Electronic Energy -3183.47389072 Eh
One Electron Energy -5157.80566544 Eh
Two Electron Energy 1974.33177472 Eh
Potential Energy -3843.85213340 Eh
Kinetic Energy 1919.61616124 Eh
Virial Ratio 2.00240663
Dispersion correction -0.011563234 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.66807 -7.71854 -1.05047
y 0.34966 0.72647 1.07613
z 2.61252 -2.29345 0.31907
μ [Debye] 3.90756

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23597215 Eh
Final Single Point Energy -1924.24753539
CPCM Dielectric -0.01641941 Eh
Nuclear Repulsion 1259.23791857 Eh
Dispersion correction -0.011563234 Eh

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