GENERAL INFO

Title: Methidathion_CONF64_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382168
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 2.098709
S1 C11 1.826013
S2 C13 1.739666
S2 C12 1.782724
S3 P4 1.918119
P4 O6 1.595375
P4 O5 1.599623
O5 C14 1.433320
O6 C15 1.436503
O7 C16 1.433376
O7 C13 1.310145
O8 C12 1.206673
N9 C11 1.434210
N9 C12 1.359849
N9 N10 1.363326
N10 C13 1.275570
C11 H18 1.087534
C11 H17 1.088821
C14 H20 1.086850
C14 H19 1.090624
C14 H21 1.089278
C15 H23 1.089314
C15 H22 1.086999
C15 H24 1.090280
C16 H25 1.089997
C16 H27 1.085498
C16 H26 1.089549

Solvation input

CPCM Dielectric -0.03525838Eh

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 -2181.77728319 Eh
Nuclear Repulsion 1831.15965971 Eh
Electronic Energy -4012.93694290 Eh
One Electron Energy -6651.48585174 Eh
Two Electron Energy 2638.54890883 Eh
Potential Energy -4358.22992846 Eh
Kinetic Energy 2176.45264526 Eh
Virial Ratio 2.00244648
Dispersion correction -0.015016663 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.60798 -4.86858 -0.26060
y 6.16429 -4.52647 1.63782
z 13.02951 -9.41799 3.61152
μ [Debye] 10.10134

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2181.77728319 Eh
Final Single Point Energy -2181.79229985
CPCM Dielectric -0.03525838 Eh
Nuclear Repulsion 1831.15965971 Eh
Dispersion correction -0.015016663 Eh

Report data Creative Commons License
This HTML file Creative Commons License