GENERAL INFO

Title: Thiometon_CONF27_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390416
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 1.835325
S1 P4 2.087510
S2 C8 1.818195
S2 C9 1.817689
S3 P4 1.922435
P4 O6 1.603018
P4 O5 1.594643
O5 C11 1.430741
O6 C12 1.428988
C7 H14 1.090328
C7 H13 1.089056
C7 C8 1.516217
C8 H15 1.090992
C8 H16 1.090402
C9 C10 1.515239
C9 H18 1.092098
C9 H17 1.091224
C10 H19 1.089829
C10 H21 1.091990
C10 H20 1.089559
C11 H22 1.089623
C11 H24 1.087370
C11 H23 1.091488
C12 H25 1.091100
C12 H27 1.087602
C12 H26 1.090962

Solvation input

CPCM Dielectric -0.01618062Eh

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 -1924.23611142 Eh
Nuclear Repulsion 1260.78591713 Eh
Electronic Energy -3185.02202855 Eh
One Electron Energy -5160.99520583 Eh
Two Electron Energy 1975.97317728 Eh
Potential Energy -3843.85132773 Eh
Kinetic Energy 1919.61521631 Eh
Virial Ratio 2.00240720
Dispersion correction -0.011745878 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.04636 -7.03469 -0.98833
y -0.72004 1.67669 0.95665
z 0.55848 -0.60003 -0.04155
μ [Debye] 3.49782

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23611142 Eh
Final Single Point Energy -1924.2478573
CPCM Dielectric -0.01618062 Eh
Nuclear Repulsion 1260.78591713 Eh
Dispersion correction -0.011745878 Eh

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