GENERAL INFO

Title: Methidathion_CONF71_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382166
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 2.085252
S1 C11 1.837436
S2 C12 1.780315
S2 C13 1.740353
S3 P4 1.919135
P4 O6 1.598811
P4 O5 1.595344
O5 C14 1.431098
O6 C15 1.430169
O7 C13 1.310576
O7 C16 1.433038
O8 C12 1.207361
N9 N10 1.362818
N9 C12 1.360253
N9 C11 1.427907
N10 C13 1.275248
C11 H18 1.089851
C11 H17 1.085811
C14 H19 1.089431
C14 H20 1.090440
C14 H21 1.086026
C15 H23 1.086641
C15 H22 1.089592
C15 H24 1.090019
C16 H26 1.084928
C16 H25 1.089900
C16 H27 1.089176

Solvation input

CPCM Dielectric -0.03266074Eh

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 -2181.77989039 Eh
Nuclear Repulsion 1855.70102619 Eh
Electronic Energy -4037.48091658 Eh
One Electron Energy -6700.13571037 Eh
Two Electron Energy 2662.65479380 Eh
Potential Energy -4358.25573319 Eh
Kinetic Energy 2176.47584281 Eh
Virial Ratio 2.00243699
Dispersion correction -0.016118094 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.84766 0.02827 -1.81939
y 4.84728 -3.72294 1.12434
z -3.90986 2.55912 -1.35074
μ [Debye] 6.42970

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2181.77989039 Eh
Final Single Point Energy -2181.79600848
CPCM Dielectric -0.03266074 Eh
Nuclear Repulsion 1855.70102619 Eh
Dispersion correction -0.016118094 Eh

Report data Creative Commons License
This HTML file Creative Commons License