GENERAL INFO

Title: Demeton-S-methyl_CONF132_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385380
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 2.074743
S1 C7 1.828224
S2 C8 1.812329
S2 C9 1.818277
P3 O4 1.598919
P3 O5 1.594018
P3 O6 1.481575
O4 C11 1.430873
O5 C12 1.435270
C7 H14 1.089719
C7 C8 1.514953
C7 H13 1.090471
C8 H15 1.092763
C8 H16 1.090460
C9 C10 1.515312
C9 H17 1.091958
C9 H18 1.088127
C10 H20 1.090535
C10 H21 1.089959
C10 H19 1.091931
C11 H23 1.090039
C11 H24 1.091985
C11 H22 1.087415
C12 H27 1.090647
C12 H25 1.086829
C12 H26 1.089892

Solvation input

CPCM Dielectric -0.02140886Eh

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 -1601.28681411 Eh
Nuclear Repulsion 1182.85921707 Eh
Electronic Energy -2784.14603118 Eh
One Electron Energy -4559.03895112 Eh
Two Electron Energy 1774.89291993 Eh
Potential Energy -3198.29913326 Eh
Kinetic Energy 1597.01231915 Eh
Virial Ratio 2.00267656
Dispersion correction -0.012398186 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.36427 3.29802 0.93374
y -7.72727 7.46684 -0.26043
z -3.01431 2.79293 -0.22138
μ [Debye] 2.52741

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28681411 Eh
Final Single Point Energy -1601.2992123
CPCM Dielectric -0.02140886 Eh
Nuclear Repulsion 1182.85921707 Eh
Dispersion correction -0.012398186 Eh

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