GENERAL INFO

Title: Methidathion_CONF30_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382197
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 2.076691
S1 C11 1.838206
S2 C12 1.785773
S2 C13 1.741756
S3 P4 1.920258
P4 O6 1.597643
P4 O5 1.602054
O5 C14 1.428761
O6 C15 1.434834
O7 C13 1.309381
O7 C16 1.432208
O8 C12 1.204797
N9 N10 1.361726
N9 C12 1.360715
N9 C11 1.427057
N10 C13 1.272715
C11 H17 1.086107
C11 H18 1.089527
C14 H20 1.090472
C14 H21 1.091389
C14 H19 1.087905
C15 H24 1.091180
C15 H23 1.086483
C15 H22 1.089195
C16 H26 1.085808
C16 H25 1.090447
C16 H27 1.090497

Solvation input

CPCM Dielectric -0.02551886Eh

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 -2181.78379607 Eh
Nuclear Repulsion 1828.24361911 Eh
Electronic Energy -4010.02741518 Eh
One Electron Energy -6645.65084894 Eh
Two Electron Energy 2635.62343376 Eh
Potential Energy -4358.25071401 Eh
Kinetic Energy 2176.46691794 Eh
Virial Ratio 2.00244289
Dispersion correction -0.014614318 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.10867 -1.39837 -1.50705
y -0.74597 0.58082 -0.16515
z -0.47623 -0.17150 -0.64773
μ [Debye] 4.19051

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2181.78379607 Eh
Final Single Point Energy -2181.79841039
CPCM Dielectric -0.02551886 Eh
Nuclear Repulsion 1828.24361911 Eh
Dispersion correction -0.014614318 Eh

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