GENERAL INFO

Title: Demeton-S-methyl_CONF247_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385360
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 2.063567
S1 C7 1.836208
S2 C9 1.818544
S2 C8 1.814612
P3 O4 1.591728
P3 O6 1.480397
P3 O5 1.600339
O4 C11 1.436156
O5 C12 1.429967
C7 H13 1.088190
C7 H14 1.090498
C7 C8 1.515209
C8 H15 1.090990
C8 H16 1.089634
C9 H18 1.091516
C9 H17 1.091493
C9 C10 1.515553
C10 H21 1.090590
C10 H19 1.092030
C10 H20 1.089831
C11 H22 1.087030
C11 H23 1.089738
C11 H24 1.090591
C12 H27 1.090239
C12 H25 1.087378
C12 H26 1.091864

Solvation input

CPCM Dielectric -0.02660868Eh

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 -1601.28939883 Eh
Nuclear Repulsion 1131.75019749 Eh
Electronic Energy -2733.03959632 Eh
One Electron Energy -4456.13645638 Eh
Two Electron Energy 1723.09686007 Eh
Potential Energy -3198.28686191 Eh
Kinetic Energy 1596.99746308 Eh
Virial Ratio 2.00268750
Dispersion correction -0.010812221 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.85250 12.39824 -1.45425
y 5.90604 -4.79143 1.11461
z -4.62748 4.49743 -0.13005
μ [Debye] 4.66898

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28939883 Eh
Final Single Point Energy -1601.30021105
CPCM Dielectric -0.02660868 Eh
Nuclear Repulsion 1131.75019749 Eh
Dispersion correction -0.010812221 Eh

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