GENERAL INFO

Title: Methidathion_CONF36_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382193
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 2.076415
S1 C11 1.837481
S2 C12 1.785875
S2 C13 1.741508
S3 P4 1.920695
P4 O6 1.598799
P4 O5 1.602451
O5 C14 1.428971
O6 C15 1.434673
O7 C13 1.310056
O7 C16 1.432017
O8 C12 1.204506
N9 N10 1.360997
N9 C12 1.361599
N9 C11 1.428074
N10 C13 1.272497
C11 H17 1.086242
C11 H18 1.090020
C14 H21 1.090112
C14 H19 1.090875
C14 H20 1.086708
C15 H24 1.086543
C15 H22 1.091204
C15 H23 1.089418
C16 H26 1.085839
C16 H25 1.090475
C16 H27 1.090231

Solvation input

CPCM Dielectric -0.02550332Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2181.78277502 Eh
Nuclear Repulsion 1842.93034656 Eh
Electronic Energy -4024.71312158 Eh
One Electron Energy -6674.90698419 Eh
Two Electron Energy 2650.19386261 Eh
Potential Energy -4358.25561462 Eh
Kinetic Energy 2176.47283960 Eh
Virial Ratio 2.00243970
Dispersion correction -0.015006498 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.00165 -1.41492 -1.41658
y 0.73649 -0.63060 0.10589
z 0.26563 -0.69623 -0.43060
μ [Debye] 3.77293

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2181.78277502 Eh
Final Single Point Energy -2181.79778152
CPCM Dielectric -0.02550332 Eh
Nuclear Repulsion 1842.93034656 Eh
Dispersion correction -0.015006498 Eh

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