GENERAL INFO

Title: Demeton-S-methyl_CONF34_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385343
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 C7 1.836992
S1 P3 2.084271
S2 C8 1.812811
S2 C9 1.825844
P3 O4 1.595792
P3 O5 1.589653
P3 O6 1.479191
O4 C11 1.432044
O5 C12 1.429965
C7 C8 1.514782
C7 H14 1.089860
C7 H13 1.088007
C8 H16 1.089889
C8 H15 1.091261
C9 H17 1.091277
C9 H18 1.090950
C9 C10 1.516199
C10 H20 1.090062
C10 H21 1.092204
C10 H19 1.090323
C11 H24 1.090881
C11 H22 1.087002
C11 H23 1.090212
C12 H26 1.089582
C12 H25 1.087214
C12 H27 1.091792

Solvation input

CPCM Dielectric -0.02214043Eh

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 -1601.28740158 Eh
Nuclear Repulsion 1143.15851593 Eh
Electronic Energy -2744.44591751 Eh
One Electron Energy -4479.42208465 Eh
Two Electron Energy 1734.97616714 Eh
Potential Energy -3198.28808918 Eh
Kinetic Energy 1597.00068760 Eh
Virial Ratio 2.00268423
Dispersion correction -0.010820121 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.54637 6.87026 1.32389
y -1.94850 2.89842 0.94992
z -2.45590 2.67793 0.22203
μ [Debye] 4.17995

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28740158 Eh
Final Single Point Energy -1601.2982217
CPCM Dielectric -0.02214043 Eh
Nuclear Repulsion 1143.15851593 Eh
Dispersion correction -0.010820121 Eh

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