GENERAL INFO

Title: Thiometon_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390314
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 1.827914
S1 P4 2.090203
S2 C9 1.818683
S2 C8 1.812482
S3 P4 1.922620
P4 O6 1.603630
P4 O5 1.597602
O5 C11 1.434238
O6 C12 1.431414
C7 C8 1.515779
C7 H13 1.090074
C7 H14 1.089533
C8 H16 1.090822
C8 H15 1.091022
C9 C10 1.514660
C9 H18 1.091118
C9 H17 1.090988
C10 H21 1.089561
C10 H19 1.090123
C10 H20 1.091645
C11 H23 1.086687
C11 H24 1.089124
C11 H22 1.090777
C12 H26 1.090259
C12 H25 1.086560
C12 H27 1.090053

Solvation input

CPCM Dielectric -0.01864070Eh

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 -1924.22943093 Eh
Nuclear Repulsion 1278.73916991 Eh
Electronic Energy -3202.96860085 Eh
One Electron Energy -5196.87988916 Eh
Two Electron Energy 1993.91128831 Eh
Potential Energy -3843.85236473 Eh
Kinetic Energy 1919.62293380 Eh
Virial Ratio 2.00239969
Dispersion correction -0.012386309 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.10428 -6.26692 -1.16264
y -0.80168 1.90116 1.09948
z 3.25167 -3.12716 0.12451
μ [Debye] 4.07964

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22943093 Eh
Final Single Point Energy -1924.24181724
CPCM Dielectric -0.0186407 Eh
Nuclear Repulsion 1278.73916991 Eh
Dispersion correction -0.012386309 Eh

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