GENERAL INFO

Title: Thiometon_CONF115_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390305
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 2.082953
S1 C7 1.828311
S2 C9 1.817754
S2 C8 1.811820
S3 P4 1.925096
P4 O5 1.604679
P4 O6 1.597743
O5 C11 1.431511
O6 C12 1.435229
C7 H14 1.090688
C7 C8 1.514464
C7 H13 1.089829
C8 H15 1.091720
C8 H16 1.088776
C9 H17 1.090953
C9 C10 1.514420
C9 H18 1.089959
C10 H19 1.091383
C10 H20 1.089863
C10 H21 1.089086
C11 H23 1.090119
C11 H24 1.086525
C11 H22 1.089720
C12 H27 1.090407
C12 H26 1.086466
C12 H25 1.088711

Solvation input

CPCM Dielectric -0.02001311Eh

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 -1924.22531981 Eh
Nuclear Repulsion 1297.93881306 Eh
Electronic Energy -3222.16413287 Eh
One Electron Energy -5235.40794250 Eh
Two Electron Energy 2013.24380963 Eh
Potential Energy -3843.86446524 Eh
Kinetic Energy 1919.63914543 Eh
Virial Ratio 2.00238908
Dispersion correction -0.012736604 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.64487 -7.30432 -0.65944
y 0.20327 0.94640 1.14968
z 4.42579 -3.97666 0.44913
μ [Debye] 3.55701

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22531981 Eh
Final Single Point Energy -1924.23805641
CPCM Dielectric -0.02001311 Eh
Nuclear Repulsion 1297.93881306 Eh
Dispersion correction -0.012736604 Eh

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