GENERAL INFO

Title: Demeton-S-methyl_CONF62_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385326
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 2.079305
S1 C7 1.826090
S2 C9 1.817570
S2 C8 1.814515
P3 O4 1.594764
P3 O5 1.591512
P3 O6 1.478009
O4 C11 1.431662
O5 C12 1.428618
C7 H13 1.089958
C7 H14 1.090360
C7 C8 1.516353
C8 H16 1.090306
C8 H15 1.092552
C9 H17 1.091838
C9 C10 1.515138
C9 H18 1.091602
C10 H21 1.092118
C10 H20 1.090021
C10 H19 1.090391
C11 H23 1.090257
C11 H22 1.087400
C11 H24 1.090577
C12 H27 1.087334
C12 H25 1.090274
C12 H26 1.091318

Solvation input

CPCM Dielectric -0.02476420Eh

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 -1601.28699350 Eh
Nuclear Repulsion 1164.31764962 Eh
Electronic Energy -2765.60464313 Eh
One Electron Energy -4522.03484483 Eh
Two Electron Energy 1756.43020170 Eh
Potential Energy -3198.30058329 Eh
Kinetic Energy 1597.01358979 Eh
Virial Ratio 2.00267587
Dispersion correction -0.011168947 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.69950 12.64724 -1.05226
y 3.21681 -1.96244 1.25437
z -0.38904 0.81931 0.43027
μ [Debye] 4.30296

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.2869935 Eh
Final Single Point Energy -1601.29816245
CPCM Dielectric -0.0247642 Eh
Nuclear Repulsion 1164.31764962 Eh
Dispersion correction -0.011168947 Eh

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