GENERAL INFO

Title: Methidathion_CONF55_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382187
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 2.072948
S1 C11 1.843489
S2 C12 1.784912
S2 C13 1.741536
S3 P4 1.921233
P4 O6 1.594218
P4 O5 1.605374
O5 C14 1.429432
O6 C15 1.433359
O7 C13 1.311084
O7 C16 1.431276
O8 C12 1.204678
N9 N10 1.362479
N9 C11 1.428285
N9 C12 1.357532
N10 C13 1.272139
C11 H18 1.085285
C11 H17 1.089595
C14 H19 1.089860
C14 H21 1.086426
C14 H20 1.090812
C15 H24 1.090676
C15 H23 1.086456
C15 H22 1.088929
C16 H26 1.090028
C16 H25 1.089986
C16 H27 1.085878

Solvation input

CPCM Dielectric -0.02618088Eh

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 -2181.78101698 Eh
Nuclear Repulsion 1858.30609304 Eh
Electronic Energy -4040.08711001 Eh
One Electron Energy -6705.08869269 Eh
Two Electron Energy 2665.00158268 Eh
Potential Energy -4358.26649116 Eh
Kinetic Energy 2176.48547418 Eh
Virial Ratio 2.00243307
Dispersion correction -0.016014666 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.41843 -0.29532 -1.71375
y 13.48961 -10.70094 2.78867
z 1.85434 -1.77767 0.07667
μ [Debye] 8.32202

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2181.78101698 Eh
Final Single Point Energy -2181.79703164
CPCM Dielectric -0.02618088 Eh
Nuclear Repulsion 1858.30609304 Eh
Dispersion correction -0.016014666 Eh

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