GENERAL INFO

Title: Thiometon_CONF360_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390217
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 2.089924
S1 C7 1.823999
S2 C8 1.811894
S2 C9 1.816041
S3 P4 1.926323
P4 O5 1.600149
P4 O6 1.600872
O5 C11 1.430603
O6 C12 1.431393
C7 H13 1.089601
C7 H14 1.091027
C7 C8 1.512331
C8 H15 1.091274
C8 H16 1.092272
C9 H17 1.091006
C9 H18 1.092050
C9 C10 1.516454
C10 H21 1.090471
C10 H19 1.090284
C10 H20 1.090288
C11 H24 1.090650
C11 H22 1.090552
C11 H23 1.086794
C12 H26 1.092646
C12 H27 1.086797
C12 H25 1.090498

Solvation input

CPCM Dielectric -0.01962509Eh

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 -1924.22640437 Eh
Nuclear Repulsion 1278.12510131 Eh
Electronic Energy -3202.35150568 Eh
One Electron Energy -5195.77434596 Eh
Two Electron Energy 1993.42284028 Eh
Potential Energy -3843.86453805 Eh
Kinetic Energy 1919.63813368 Eh
Virial Ratio 2.00239017
Dispersion correction -0.011732081 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.53373 -13.41875 1.11498
y -5.87722 5.86096 -0.01626
z -4.90389 5.07895 0.17506
μ [Debye] 2.86907

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22640437 Eh
Final Single Point Energy -1924.23813645
CPCM Dielectric -0.01962509 Eh
Nuclear Repulsion 1278.12510131 Eh
Dispersion correction -0.011732081 Eh

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