GENERAL INFO

Title: Methidathion_CONF68_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382167
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 2.085196
S1 C11 1.835643
S2 C12 1.780642
S2 C13 1.740466
S3 P4 1.918188
P4 O6 1.599968
P4 O5 1.596051
O5 C14 1.431113
O6 C15 1.432382
O7 C13 1.310557
O7 C16 1.433532
O8 C12 1.207104
N9 N10 1.362738
N9 C12 1.359958
N9 C11 1.429712
N10 C13 1.275320
C11 H17 1.085678
C11 H18 1.089378
C14 H19 1.088719
C14 H20 1.090404
C14 H21 1.085819
C15 H24 1.090457
C15 H22 1.089071
C15 H23 1.086424
C16 H25 1.085279
C16 H27 1.089880
C16 H26 1.089206

Solvation input

CPCM Dielectric -0.03311654Eh

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 -2181.78027361 Eh
Nuclear Repulsion 1849.32826591 Eh
Electronic Energy -4031.10853952 Eh
One Electron Energy -6687.47991927 Eh
Two Electron Energy 2656.37137975 Eh
Potential Energy -4358.25402384 Eh
Kinetic Energy 2176.47375023 Eh
Virial Ratio 2.00243813
Dispersion correction -0.015855570 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.34874 -0.36772 -1.71646
y 4.37206 -3.24486 1.12720
z -4.08637 2.67471 -1.41166
μ [Debye] 6.33394

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2181.78027361 Eh
Final Single Point Energy -2181.79612918
CPCM Dielectric -0.03311654 Eh
Nuclear Repulsion 1849.32826591 Eh
Dispersion correction -0.015855570 Eh

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