GENERAL INFO

Title: Methidathion_CONF32_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382196
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 2.075660
S1 C11 1.839118
S2 C12 1.784790
S2 C13 1.741287
S3 P4 1.920243
P4 O6 1.598664
P4 O5 1.603493
O5 C14 1.428619
O6 C15 1.435133
O7 C13 1.309729
O7 C16 1.432699
O8 C12 1.204564
N9 N10 1.361950
N9 C12 1.360910
N9 C11 1.426532
N10 C13 1.273120
C11 H17 1.086495
C11 H18 1.089884
C14 H21 1.090484
C14 H19 1.091355
C14 H20 1.087203
C15 H22 1.091073
C15 H24 1.086982
C15 H23 1.089147
C16 H27 1.086008
C16 H26 1.090030
C16 H25 1.090277

Solvation input

CPCM Dielectric -0.02551835Eh

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 -2181.78390768 Eh
Nuclear Repulsion 1824.55752003 Eh
Electronic Energy -4006.34142771 Eh
One Electron Energy -6638.30462141 Eh
Two Electron Energy 2631.96319370 Eh
Potential Energy -4358.24310528 Eh
Kinetic Energy 2176.45919760 Eh
Virial Ratio 2.00244650
Dispersion correction -0.014510443 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.10618 -1.41242 -1.51859
y -0.89835 0.71333 -0.18503
z -0.56900 -0.10789 -0.67689
μ [Debye] 4.25213

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2181.78390768 Eh
Final Single Point Energy -2181.79841813
CPCM Dielectric -0.02551835 Eh
Nuclear Repulsion 1824.55752003 Eh
Dispersion correction -0.014510443 Eh

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