GENERAL INFO

Title: Thiometon_CONF37_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390376
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 1.835641
S1 P4 2.089293
S2 C8 1.814913
S2 C9 1.821586
S3 P4 1.922741
P4 O6 1.602973
P4 O5 1.595842
O5 C11 1.431460
O6 C12 1.429379
C7 H14 1.089638
C7 H13 1.087786
C7 C8 1.515064
C8 H15 1.091364
C8 H16 1.090432
C9 C10 1.516190
C9 H18 1.091384
C9 H17 1.091437
C10 H19 1.090051
C10 H21 1.092307
C10 H20 1.089058
C11 H22 1.089506
C11 H24 1.087405
C11 H23 1.091312
C12 H25 1.090806
C12 H27 1.087244
C12 H26 1.090678

Solvation input

CPCM Dielectric -0.01639824Eh

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 -1924.23579310 Eh
Nuclear Repulsion 1263.38664335 Eh
Electronic Energy -3187.62243645 Eh
One Electron Energy -5166.16010366 Eh
Two Electron Energy 1978.53766721 Eh
Potential Energy -3843.84877514 Eh
Kinetic Energy 1919.61298203 Eh
Virial Ratio 2.00240820
Dispersion correction -0.011797810 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.93679 -7.04272 -1.10593
y -0.21654 1.25010 1.03356
z 1.73424 -1.60059 0.13364
μ [Debye] 3.86252

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.2357931 Eh
Final Single Point Energy -1924.24759091
CPCM Dielectric -0.01639824 Eh
Nuclear Repulsion 1263.38664335 Eh
Dispersion correction -0.011797810 Eh

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