GENERAL INFO

Title: Demeton-S-methyl_CONF223_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385365
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 2.069834
S1 C7 1.832573
S2 C9 1.819325
S2 C8 1.812545
P3 O5 1.597364
P3 O4 1.594378
P3 O6 1.480576
O4 C11 1.435169
O5 C12 1.430139
C7 H13 1.088338
C7 H14 1.090509
C7 C8 1.516229
C8 H16 1.090659
C8 H15 1.091366
C9 H17 1.091525
C9 H18 1.090968
C9 C10 1.516476
C10 H21 1.090528
C10 H19 1.090636
C10 H20 1.090659
C11 H22 1.090653
C11 H24 1.087590
C11 H23 1.090163
C12 H26 1.089785
C12 H27 1.087354
C12 H25 1.090615

Solvation input

CPCM Dielectric -0.02331256Eh

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 -1601.28922022 Eh
Nuclear Repulsion 1119.45089252 Eh
Electronic Energy -2720.74011274 Eh
One Electron Energy -4432.19422032 Eh
Two Electron Energy 1711.45410758 Eh
Potential Energy -3198.30123747 Eh
Kinetic Energy 1597.01201725 Eh
Virial Ratio 2.00267825
Dispersion correction -0.009804952 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.80870 12.03292 0.22422
y 0.10435 1.05350 1.15785
z 0.23777 0.10959 0.34736
μ [Debye] 3.12503

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28922022 Eh
Final Single Point Energy -1601.29902517
CPCM Dielectric -0.02331256 Eh
Nuclear Repulsion 1119.45089252 Eh
Dispersion correction -0.009804952 Eh

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