GENERAL INFO

Title: Thiometon_CONF305_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390398
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 2.083643
S1 C7 1.830711
S2 C8 1.811458
S2 C9 1.817737
S3 P4 1.927370
P4 O5 1.605545
P4 O6 1.598764
O5 C11 1.427310
O6 C12 1.433628
C7 H14 1.089223
C7 H13 1.091086
C7 C8 1.514796
C8 H15 1.090589
C8 H16 1.091862
C9 H18 1.091632
C9 H17 1.090968
C9 C10 1.516265
C10 H19 1.090667
C10 H20 1.090397
C10 H21 1.090753
C11 H23 1.092696
C11 H22 1.088409
C11 H24 1.091607
C12 H25 1.090246
C12 H26 1.091202
C12 H27 1.087547

Solvation input

CPCM Dielectric -0.01687855Eh

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 -1924.23699951 Eh
Nuclear Repulsion 1232.99385290 Eh
Electronic Energy -3157.23085242 Eh
One Electron Energy -5105.52974240 Eh
Two Electron Energy 1948.29888998 Eh
Potential Energy -3843.85016512 Eh
Kinetic Energy 1919.61316560 Eh
Virial Ratio 2.00240873
Dispersion correction -0.010408507 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.04308 -14.07704 -0.03396
y 2.57312 -1.22268 1.35044
z 1.50586 -1.14923 0.35662
μ [Debye] 3.55127

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23699951 Eh
Final Single Point Energy -1924.24740802
CPCM Dielectric -0.01687855 Eh
Nuclear Repulsion 1232.9938529 Eh
Dispersion correction -0.010408507 Eh

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