GENERAL INFO

Title: Thiometon_CONF301_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390227
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 2.083146
S1 C7 1.828969
S2 C9 1.818560
S2 C8 1.811056
S3 P4 1.927274
P4 O5 1.599532
P4 O6 1.608473
O5 C11 1.436432
O6 C12 1.427554
C7 H14 1.090570
C7 C8 1.514617
C7 H13 1.088935
C8 H16 1.090630
C8 H15 1.091130
C9 H18 1.090049
C9 H17 1.091107
C9 C10 1.516776
C10 H20 1.089492
C10 H19 1.090134
C10 H21 1.090031
C11 H24 1.086388
C11 H23 1.089168
C11 H22 1.090426
C12 H27 1.089854
C12 H25 1.090275
C12 H26 1.086148

Solvation input

CPCM Dielectric -0.02077130Eh

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 -1924.22796723 Eh
Nuclear Repulsion 1238.37456925 Eh
Electronic Energy -3162.60253648 Eh
One Electron Energy -5116.17369025 Eh
Two Electron Energy 1953.57115378 Eh
Potential Energy -3843.85586942 Eh
Kinetic Energy 1919.62790218 Eh
Virial Ratio 2.00239633
Dispersion correction -0.010881854 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.14841 -13.17147 -0.02306
y 0.08613 0.95505 1.04117
z -8.26617 7.20602 -1.06015
μ [Debye] 3.77736

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22796723 Eh
Final Single Point Energy -1924.23884909
CPCM Dielectric -0.0207713 Eh
Nuclear Repulsion 1238.37456925 Eh
Dispersion correction -0.010881854 Eh

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