GENERAL INFO

Title: Methidathion_CONF76_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382182
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 2.076384
S1 C11 1.841590
S2 C12 1.784767
S2 C13 1.741571
S3 P4 1.921491
P4 O5 1.597384
P4 O6 1.602422
O5 C14 1.432876
O6 C15 1.429534
O7 C13 1.311472
O7 C16 1.431341
O8 C12 1.203857
N9 N10 1.362508
N9 C11 1.428990
N9 C12 1.359019
N10 C13 1.272317
C11 H18 1.085860
C11 H17 1.089374
C14 H19 1.089579
C14 H20 1.091160
C14 H21 1.086556
C15 H22 1.089414
C15 H24 1.090782
C15 H23 1.086724
C16 H26 1.090776
C16 H25 1.090349
C16 H27 1.085971

Solvation input

CPCM Dielectric -0.02845098Eh

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 -2181.78123825 Eh
Nuclear Repulsion 1850.80208075 Eh
Electronic Energy -4032.58331901 Eh
One Electron Energy -6690.22421023 Eh
Two Electron Energy 2657.64089122 Eh
Potential Energy -4358.26041314 Eh
Kinetic Energy 2176.47917489 Eh
Virial Ratio 2.00243607
Dispersion correction -0.015569111 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.55189 -3.41270 -0.86081
y 16.98112 -13.44826 3.53286
z -2.57933 1.73549 -0.84384
μ [Debye] 9.48814

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2181.78123825 Eh
Final Single Point Energy -2181.79680736
CPCM Dielectric -0.02845098 Eh
Nuclear Repulsion 1850.80208075 Eh
Dispersion correction -0.015569111 Eh

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