GENERAL INFO

Title: Demeton-S-methyl_CONF95_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385313
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 2.078451
S1 C7 1.838385
S2 C9 1.817081
S2 C8 1.818520
P3 O4 1.595566
P3 O6 1.478338
P3 O5 1.590253
O4 C11 1.432589
O5 C12 1.429628
C7 H13 1.089536
C7 H14 1.089158
C7 C8 1.515641
C8 H16 1.089016
C8 H15 1.091115
C9 C10 1.515196
C9 H17 1.091918
C9 H18 1.091626
C10 H21 1.090394
C10 H20 1.092104
C10 H19 1.089981
C11 H24 1.090527
C11 H22 1.087089
C11 H23 1.090063
C12 H26 1.091428
C12 H27 1.087333
C12 H25 1.089869

Solvation input

CPCM Dielectric -0.02543351Eh

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 -1601.28787446 Eh
Nuclear Repulsion 1125.56254596 Eh
Electronic Energy -2726.85042042 Eh
One Electron Energy -4444.21624859 Eh
Two Electron Energy 1717.36582817 Eh
Potential Energy -3198.28920595 Eh
Kinetic Energy 1597.00133149 Eh
Virial Ratio 2.00268412
Dispersion correction -0.010252212 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.15163 11.11217 -0.03946
y 8.40401 -6.11293 2.29108
z 2.95090 -1.74227 1.20863
μ [Debye] 6.58486

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28787446 Eh
Final Single Point Energy -1601.29812667
CPCM Dielectric -0.02543351 Eh
Nuclear Repulsion 1125.56254596 Eh
Dispersion correction -0.010252212 Eh

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