GENERAL INFO

Title: Demeton-S-methyl_CONF260_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385353
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 2.066718
S1 C7 1.835095
S2 C8 1.812550
S2 C9 1.820502
P3 O5 1.592386
P3 O6 1.479493
P3 O4 1.601815
O4 C11 1.430060
O5 C12 1.435142
C7 H13 1.088442
C7 C8 1.518346
C7 H14 1.089845
C8 H16 1.089112
C8 H15 1.090536
C9 H17 1.091792
C9 H18 1.091855
C9 C10 1.516564
C10 H20 1.090661
C10 H19 1.090365
C10 H21 1.090639
C11 H23 1.090144
C11 H24 1.091652
C11 H22 1.087088
C12 H26 1.090348
C12 H25 1.087042
C12 H27 1.089668

Solvation input

CPCM Dielectric -0.02511539Eh

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 -1601.28874412 Eh
Nuclear Repulsion 1158.09756809 Eh
Electronic Energy -2759.38631221 Eh
One Electron Energy -4508.71725012 Eh
Two Electron Energy 1749.33093791 Eh
Potential Energy -3198.29388437 Eh
Kinetic Energy 1597.00514025 Eh
Virial Ratio 2.00268227
Dispersion correction -0.011656298 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.55583 9.54636 -1.00947
y -12.90928 11.46589 -1.44338
z -4.10060 3.16784 -0.93276
μ [Debye] 5.06605

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28874412 Eh
Final Single Point Energy -1601.30040042
CPCM Dielectric -0.02511539 Eh
Nuclear Repulsion 1158.09756809 Eh
Dispersion correction -0.011656298 Eh

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