GENERAL INFO

Title: Methidathion_CONF42_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382190
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C6H11N2O4PS3
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 P4 2.076794
S1 C11 1.837040
S2 C12 1.786054
S2 C13 1.741631
S3 P4 1.920394
P4 O6 1.598033
P4 O5 1.602359
O5 C14 1.428715
O6 C15 1.433865
O7 C13 1.310275
O7 C16 1.431942
O8 C12 1.204555
N9 N10 1.360486
N9 C12 1.361492
N9 C11 1.428207
N10 C13 1.272478
C11 H17 1.086312
C11 H18 1.090189
C14 H20 1.090522
C14 H21 1.091595
C14 H19 1.087315
C15 H23 1.086777
C15 H24 1.091047
C15 H22 1.089425
C16 H27 1.085916
C16 H26 1.090483
C16 H25 1.090239

Solvation input

CPCM Dielectric -0.02544220Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2181.78232315 Eh
Nuclear Repulsion 1847.39772428 Eh
Electronic Energy -4029.18004743 Eh
One Electron Energy -6683.78606098 Eh
Two Electron Energy 2654.60601355 Eh
Potential Energy -4358.25701301 Eh
Kinetic Energy 2176.47468986 Eh
Virial Ratio 2.00243864
Dispersion correction -0.015125362 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.01945 -1.37608 -1.39553
y 1.30840 -1.06956 0.23884
z 0.36142 -0.74528 -0.38386
μ [Debye] 3.72865

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2181.78232315 Eh
Final Single Point Energy -2181.79744852
CPCM Dielectric -0.0254422 Eh
Nuclear Repulsion 1847.39772428 Eh
Dispersion correction -0.015125362 Eh

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