GENERAL INFO

Title: Demeton-S-methyl_CONF56_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385330
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 2.072121
S1 C7 1.836216
S2 C8 1.813027
S2 C9 1.819089
P3 O5 1.592479
P3 O6 1.479692
P3 O4 1.599166
O4 C11 1.435700
O5 C12 1.430417
C7 H14 1.088932
C7 H13 1.089798
C7 C8 1.515359
C8 H15 1.088149
C8 H16 1.090895
C9 H17 1.091711
C9 H18 1.091841
C9 C10 1.515882
C10 H20 1.091572
C10 H19 1.088994
C10 H21 1.089530
C11 H22 1.090273
C11 H24 1.087392
C11 H23 1.089059
C12 H27 1.090490
C12 H26 1.089948
C12 H25 1.087589

Solvation input

CPCM Dielectric -0.02528473Eh

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 -1601.28740269 Eh
Nuclear Repulsion 1155.92761146 Eh
Electronic Energy -2757.21501415 Eh
One Electron Energy -4504.82527107 Eh
Two Electron Energy 1747.61025692 Eh
Potential Energy -3198.28707611 Eh
Kinetic Energy 1596.99967342 Eh
Virial Ratio 2.00268487
Dispersion correction -0.011702738 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.52747 5.71253 1.18507
y -7.45679 7.60077 0.14398
z 7.67100 -5.62874 2.04226
μ [Debye] 6.01281

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28740269 Eh
Final Single Point Energy -1601.29910543
CPCM Dielectric -0.02528473 Eh
Nuclear Repulsion 1155.92761146 Eh
Dispersion correction -0.011702738 Eh

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