GENERAL INFO

Title: Demeton-S-methyl_CONF216_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385367
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 2.072591
S1 C7 1.826670
S2 C8 1.811753
S2 C9 1.820929
P3 O4 1.597997
P3 O6 1.481108
P3 O5 1.594387
O4 C11 1.431090
O5 C12 1.434432
C7 H14 1.090021
C7 H13 1.090385
C7 C8 1.515304
C8 H15 1.092715
C8 H16 1.091318
C9 H18 1.091227
C9 C10 1.517032
C9 H17 1.088873
C10 H21 1.091211
C10 H19 1.091053
C10 H20 1.090513
C11 H24 1.090098
C11 H22 1.091761
C11 H23 1.087292
C12 H25 1.090012
C12 H27 1.087136
C12 H26 1.090727

Solvation input

CPCM Dielectric -0.02174941Eh

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 -1601.28668936 Eh
Nuclear Repulsion 1167.45912710 Eh
Electronic Energy -2768.74581646 Eh
One Electron Energy -4528.26591465 Eh
Two Electron Energy 1759.52009818 Eh
Potential Energy -3198.29731454 Eh
Kinetic Energy 1597.01062518 Eh
Virial Ratio 2.00267754
Dispersion correction -0.011238518 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.77114 4.60086 0.82972
y -6.44886 6.12856 -0.32031
z -4.38378 4.01703 -0.36675
μ [Debye] 2.44533

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28668936 Eh
Final Single Point Energy -1601.29792788
CPCM Dielectric -0.02174941 Eh
Nuclear Repulsion 1167.4591271 Eh
Dispersion correction -0.011238518 Eh

Report data Creative Commons License
This HTML file Creative Commons License