GENERAL INFO

Title: Demeton-S-methyl_CONF208_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385369
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 2.066526
S1 C7 1.838632
S2 C8 1.815088
S2 C9 1.818836
P3 O4 1.594710
P3 O5 1.598120
P3 O6 1.481408
O4 C11 1.436177
O5 C12 1.432196
C7 H14 1.089215
C7 H13 1.090121
C7 C8 1.515037
C8 H16 1.090834
C8 H15 1.089490
C9 C10 1.515655
C9 H18 1.091501
C9 H17 1.091564
C10 H20 1.091944
C10 H21 1.090635
C10 H19 1.090032
C11 H22 1.090688
C11 H23 1.089895
C11 H24 1.087270
C12 H27 1.090083
C12 H25 1.087305
C12 H26 1.091565

Solvation input

CPCM Dielectric -0.02355015Eh

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 -1601.28856841 Eh
Nuclear Repulsion 1119.06598219 Eh
Electronic Energy -2720.35455060 Eh
One Electron Energy -4431.44560119 Eh
Two Electron Energy 1711.09105059 Eh
Potential Energy -3198.29056505 Eh
Kinetic Energy 1597.00199664 Eh
Virial Ratio 2.00268414
Dispersion correction -0.009909567 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.59493 10.80795 0.21302
y 0.29330 0.82452 1.11782
z -4.59039 4.24091 -0.34948
μ [Debye] 3.02574

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28856841 Eh
Final Single Point Energy -1601.29847797
CPCM Dielectric -0.02355015 Eh
Nuclear Repulsion 1119.06598219 Eh
Dispersion correction -0.009909567 Eh

Report data Creative Commons License
This HTML file Creative Commons License