GENERAL INFO

Title: Demeton-S-methyl_CONF313_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385345
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 2.066796
S1 C7 1.828421
S2 C8 1.810705
S2 C9 1.824410
P3 O5 1.594394
P3 O4 1.599389
P3 O6 1.482157
O4 C11 1.431128
O5 C12 1.436656
C7 H13 1.091046
C7 H14 1.090098
C7 C8 1.515071
C8 H15 1.088689
C8 H16 1.092835
C9 H18 1.089005
C9 C10 1.517086
C9 H17 1.091304
C10 H21 1.091181
C10 H19 1.090881
C10 H20 1.089977
C11 H24 1.087559
C11 H23 1.090962
C11 H22 1.089904
C12 H27 1.091051
C12 H25 1.087451
C12 H26 1.090283

Solvation input

CPCM Dielectric -0.02175581Eh

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 -1601.28517456 Eh
Nuclear Repulsion 1169.39519215 Eh
Electronic Energy -2770.68036672 Eh
One Electron Energy -4532.17129062 Eh
Two Electron Energy 1761.49092390 Eh
Potential Energy -3198.29866699 Eh
Kinetic Energy 1597.01349243 Eh
Virial Ratio 2.00267479
Dispersion correction -0.011447448 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.62046 6.54468 0.92422
y -8.56844 8.20752 -0.36092
z -0.15163 0.30076 0.14912
μ [Debye] 2.55028

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28517456 Eh
Final Single Point Energy -1601.29662201
CPCM Dielectric -0.02175581 Eh
Nuclear Repulsion 1169.39519215 Eh
Dispersion correction -0.011447448 Eh

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