GENERAL INFO

Title: Methidathion_CONF55_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382169
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 2.073804
S1 C11 1.841155
S2 C12 1.780521
S2 C13 1.741386
S3 P4 1.921850
P4 O6 1.594724
P4 O5 1.605162
O5 C14 1.430928
O6 C15 1.437322
O7 C13 1.311519
O7 C16 1.433416
O8 C12 1.207506
N9 N10 1.363693
N9 C11 1.429697
N9 C12 1.356893
N10 C13 1.274668
C11 H18 1.084876
C11 H17 1.089126
C14 H19 1.090329
C14 H21 1.086871
C14 H20 1.091416
C15 H24 1.090414
C15 H23 1.086241
C15 H22 1.089394
C16 H26 1.090065
C16 H25 1.089840
C16 H27 1.085430

Solvation input

CPCM Dielectric -0.03157792Eh

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 -2181.77722756 Eh
Nuclear Repulsion 1857.84901049 Eh
Electronic Energy -4039.62623805 Eh
One Electron Energy -6704.22455668 Eh
Two Electron Energy 2664.59831863 Eh
Potential Energy -4358.24028857 Eh
Kinetic Energy 2176.46306101 Eh
Virial Ratio 2.00244165
Dispersion correction -0.016006679 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.23515 -0.48233 -1.71748
y 13.68142 -10.70416 2.97726
z 1.91819 -1.80422 0.11397
μ [Debye] 8.74128

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2181.77722756 Eh
Final Single Point Energy -2181.79323424
CPCM Dielectric -0.03157792 Eh
Nuclear Repulsion 1857.84901049 Eh
Dispersion correction -0.016006679 Eh

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