GENERAL INFO

Title: Demeton-S-methyl_CONF86_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385317
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C6H15O3PS2
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 P3 2.084388
S1 C7 1.827979
S2 C8 1.810934
S2 C9 1.820116
P3 O4 1.595942
P3 O6 1.478278
P3 O5 1.591131
O4 C11 1.432032
O5 C12 1.429741
C7 H14 1.089714
C7 H13 1.090293
C7 C8 1.514482
C8 H15 1.092959
C8 H16 1.091516
C9 H18 1.090904
C9 C10 1.517324
C9 H17 1.088547
C10 H19 1.091035
C10 H20 1.091091
C10 H21 1.090071
C11 H23 1.090495
C11 H22 1.090301
C11 H24 1.087115
C12 H26 1.091492
C12 H25 1.089775
C12 H27 1.087193

Solvation input

CPCM Dielectric -0.02386039Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1601.28682736 Eh
Nuclear Repulsion 1173.87867482 Eh
Electronic Energy -2775.16550218 Eh
One Electron Energy -4540.67614861 Eh
Two Electron Energy 1765.51064643 Eh
Potential Energy -3198.29556676 Eh
Kinetic Energy 1597.00873940 Eh
Virial Ratio 2.00267881
Dispersion correction -0.011808805 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.43477 5.25522 0.82045
y -2.29006 2.84428 0.55422
z -8.80884 7.44713 -1.36171
μ [Debye] 4.27940

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28682736 Eh
Final Single Point Energy -1601.29863616
CPCM Dielectric -0.02386039 Eh
Nuclear Repulsion 1173.87867482 Eh
Dispersion correction -0.011808805 Eh

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