GENERAL INFO

Title: Thiometon_CONF55_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390199
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 2.086774
S1 C7 1.828861
S2 C8 1.812555
S2 C9 1.818896
S3 P4 1.929100
P4 O5 1.599766
P4 O6 1.605290
O5 C11 1.434978
O6 C12 1.426557
C7 H14 1.090080
C7 H13 1.089630
C7 C8 1.514853
C8 H16 1.090282
C8 H15 1.090354
C9 H18 1.091141
C9 H17 1.090929
C9 C10 1.515423
C10 H21 1.091722
C10 H20 1.089631
C10 H19 1.090652
C11 H24 1.089281
C11 H22 1.086619
C11 H23 1.090641
C12 H26 1.090847
C12 H27 1.090780
C12 H25 1.086947

Solvation input

CPCM Dielectric -0.01894855Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1924.22803119 Eh
Nuclear Repulsion 1274.93608090 Eh
Electronic Energy -3199.16411210 Eh
One Electron Energy -5189.06315599 Eh
Two Electron Energy 1989.89904389 Eh
Potential Energy -3843.84892858 Eh
Kinetic Energy 1919.62089739 Eh
Virial Ratio 2.00240002
Dispersion correction -0.012728093 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.34262 -6.11639 -0.77377
y -10.60396 9.87665 -0.72732
z -5.01073 4.44678 -0.56395
μ [Debye] 3.05625

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22803119 Eh
Final Single Point Energy -1924.24075929
CPCM Dielectric -0.01894855 Eh
Nuclear Repulsion 1274.9360809 Eh
Dispersion correction -0.012728093 Eh

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