GENERAL INFO

Title: Thiometon_CONF42_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390370
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 1.829386
S1 P4 2.078663
S2 C9 1.818972
S2 C8 1.812917
S3 P4 1.927666
P4 O5 1.600226
P4 O6 1.604438
O5 C11 1.433703
O6 C12 1.428716
C7 C8 1.515723
C7 H13 1.090236
C7 H14 1.089606
C8 H16 1.090761
C8 H15 1.091410
C9 C10 1.516872
C9 H18 1.090808
C9 H17 1.091396
C10 H19 1.090624
C10 H20 1.090435
C10 H21 1.090680
C11 H23 1.087322
C11 H24 1.090506
C11 H22 1.090646
C12 H25 1.090944
C12 H27 1.087671
C12 H26 1.091500

Solvation input

CPCM Dielectric -0.01489344Eh

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 -1924.23870233 Eh
Nuclear Repulsion 1257.20865856 Eh
Electronic Energy -3181.44736089 Eh
One Electron Energy -5153.87140157 Eh
Two Electron Energy 1972.42404068 Eh
Potential Energy -3843.85409972 Eh
Kinetic Energy 1919.61539739 Eh
Virial Ratio 2.00240845
Dispersion correction -0.011128498 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.83437 -9.68627 -0.85190
y -6.61223 6.40567 -0.20656
z 2.65962 -2.46887 0.19075
μ [Debye] 2.28024

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23870233 Eh
Final Single Point Energy -1924.24983082
CPCM Dielectric -0.01489344 Eh
Nuclear Repulsion 1257.20865856 Eh
Dispersion correction -0.011128498 Eh

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