GENERAL INFO

Title: Demeton-S-methyl_CONF222_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385366
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 2.078778
S1 C7 1.840460
S2 C8 1.813145
S2 C9 1.819716
P3 O4 1.594493
P3 O6 1.476800
P3 O5 1.590478
O4 C11 1.432141
O5 C12 1.428340
C7 H14 1.089385
C7 H13 1.087770
C7 C8 1.516904
C8 H15 1.091422
C8 H16 1.091582
C9 H18 1.091487
C9 H17 1.091428
C9 C10 1.515436
C10 H19 1.090703
C10 H21 1.089923
C10 H20 1.092049
C11 H22 1.087333
C11 H24 1.090535
C11 H23 1.090177
C12 H26 1.087430
C12 H25 1.091857
C12 H27 1.089779

Solvation input

CPCM Dielectric -0.02624751Eh

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 -1601.28812578 Eh
Nuclear Repulsion 1114.45506780 Eh
Electronic Energy -2715.74319358 Eh
One Electron Energy -4421.73015792 Eh
Two Electron Energy 1705.98696434 Eh
Potential Energy -3198.28653391 Eh
Kinetic Energy 1596.99840813 Eh
Virial Ratio 2.00268611
Dispersion correction -0.009569429 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.40383 8.89441 0.49057
y 4.32351 -2.63739 1.68613
z -9.65429 8.33417 -1.32012
μ [Debye] 5.58409

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28812578 Eh
Final Single Point Energy -1601.29769521
CPCM Dielectric -0.02624751 Eh
Nuclear Repulsion 1114.4550678 Eh
Dispersion correction -0.009569429 Eh

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