GENERAL INFO

Title: Thiometon_CONF70_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390343
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 2.075804
S1 C7 1.837079
S2 C9 1.818761
S2 C8 1.818080
S3 P4 1.929869
P4 O5 1.602575
P4 O6 1.597868
O5 C11 1.428415
O6 C12 1.431504
C7 H14 1.088810
C7 C8 1.515209
C7 H13 1.090009
C8 H16 1.090877
C8 H15 1.090145
C9 H17 1.091962
C9 H18 1.091611
C9 C10 1.515753
C10 H20 1.089673
C10 H19 1.092330
C10 H21 1.089876
C11 H23 1.090741
C11 H22 1.091048
C11 H24 1.087574
C12 H26 1.090518
C12 H27 1.087305
C12 H25 1.090397

Solvation input

CPCM Dielectric -0.01498076Eh

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 -1924.23579324 Eh
Nuclear Repulsion 1264.92232852 Eh
Electronic Energy -3189.15812176 Eh
One Electron Energy -5169.34632386 Eh
Two Electron Energy 1980.18820210 Eh
Potential Energy -3843.85433716 Eh
Kinetic Energy 1919.61854392 Eh
Virial Ratio 2.00240530
Dispersion correction -0.011850610 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.99825 -5.90188 -0.90363
y -7.68216 7.38462 -0.29753
z -2.06126 2.14544 0.08418
μ [Debye] 2.42760

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23579324 Eh
Final Single Point Energy -1924.24764385
CPCM Dielectric -0.01498076 Eh
Nuclear Repulsion 1264.92232852 Eh
Dispersion correction -0.011850610 Eh

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