GENERAL INFO

Title: Methidathion_CONF22_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382181
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 2.076062
S1 C11 1.836886
S2 C12 1.780124
S2 C13 1.740836
S3 P4 1.920717
P4 O5 1.595186
P4 O6 1.605592
O5 C14 1.437114
O6 C15 1.430879
O7 C13 1.309986
O7 C16 1.433580
O8 C12 1.207767
N9 N10 1.363791
N9 C12 1.359678
N9 C11 1.428660
N10 C13 1.275744
C11 H17 1.085231
C11 H18 1.089381
C14 H21 1.090379
C14 H20 1.088633
C14 H19 1.086280
C15 H24 1.089752
C15 H22 1.086712
C15 H23 1.090966
C16 H26 1.085385
C16 H25 1.089932
C16 H27 1.089475

Solvation input

CPCM Dielectric -0.02994642Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2181.77995246 Eh
Nuclear Repulsion 1844.00005860 Eh
Electronic Energy -4025.78001106 Eh
One Electron Energy -6676.83978310 Eh
Two Electron Energy 2651.05977204 Eh
Potential Energy -4358.23678410 Eh
Kinetic Energy 2176.45683164 Eh
Virial Ratio 2.00244577
Dispersion correction -0.015626375 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.20204 0.96021 -2.24183
y 5.10357 -3.86768 1.23588
z 1.68439 -1.81838 -0.13400
μ [Debye] 6.51571

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2181.77995246 Eh
Final Single Point Energy -2181.79557884
CPCM Dielectric -0.02994642 Eh
Nuclear Repulsion 1844.0000586 Eh
Dispersion correction -0.015626375 Eh

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