GENERAL INFO

Title: Demeton-S-methyl_CONF252_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385357
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 2.068258
S1 C7 1.825847
S2 C9 1.815004
S2 C8 1.806741
P3 O6 1.482155
P3 O4 1.599044
P3 O5 1.594136
O4 C11 1.431408
O5 C12 1.435894
C7 H14 1.089845
C7 H13 1.090487
C7 C8 1.516308
C8 H16 1.091578
C8 H15 1.092437
C9 H17 1.091463
C9 H18 1.091644
C9 C10 1.515419
C10 H21 1.090072
C10 H20 1.091729
C10 H19 1.090611
C11 H23 1.089927
C11 H22 1.087200
C11 H24 1.091066
C12 H27 1.087385
C12 H25 1.089729
C12 H26 1.090602

Solvation input

CPCM Dielectric -0.02482087Eh

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 -1601.28714380 Eh
Nuclear Repulsion 1157.60345160 Eh
Electronic Energy -2758.89059539 Eh
One Electron Energy -4508.85956002 Eh
Two Electron Energy 1749.96896462 Eh
Potential Energy -3198.29375463 Eh
Kinetic Energy 1597.00661084 Eh
Virial Ratio 2.00268035
Dispersion correction -0.010820310 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.93127 10.53842 -0.39285
y -3.02225 3.09257 0.07033
z -0.34760 1.05325 0.70565
μ [Debye] 2.06060

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.2871438 Eh
Final Single Point Energy -1601.29796411
CPCM Dielectric -0.02482087 Eh
Nuclear Repulsion 1157.6034516 Eh
Dispersion correction -0.010820310 Eh

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