GENERAL INFO

Title: Demeton-S-methyl_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385321
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 2.082271
S1 C7 1.833804
S2 C8 1.812991
S2 C9 1.819879
P3 O4 1.594847
P3 O5 1.590398
P3 O6 1.477758
O4 C11 1.432437
O5 C12 1.428976
C7 H14 1.088075
C7 H13 1.090084
C7 C8 1.514882
C8 H15 1.090095
C8 H16 1.091010
C9 H17 1.090939
C9 H18 1.091724
C9 C10 1.515163
C10 H20 1.091882
C10 H19 1.089787
C10 H21 1.090070
C11 H23 1.087984
C11 H24 1.090007
C11 H22 1.092401
C12 H25 1.089823
C12 H27 1.087253
C12 H26 1.091599

Solvation input

CPCM Dielectric -0.02265556Eh

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 -1601.28968637 Eh
Nuclear Repulsion 1153.90607487 Eh
Electronic Energy -2755.19576124 Eh
One Electron Energy -4500.91557251 Eh
Two Electron Energy 1745.71981127 Eh
Potential Energy -3198.29023428 Eh
Kinetic Energy 1597.00054790 Eh
Virial Ratio 2.00268575
Dispersion correction -0.011383759 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.63574 5.84280 1.20706
y -3.50934 4.35037 0.84103
z -1.57588 1.94773 0.37185
μ [Debye] 3.85700

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28968637 Eh
Final Single Point Energy -1601.30107013
CPCM Dielectric -0.02265556 Eh
Nuclear Repulsion 1153.90607487 Eh
Dispersion correction -0.011383759 Eh

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