GENERAL INFO

Title: Methidathion_CONF29_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382199
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 2.077211
S1 C11 1.837785
S2 C12 1.786180
S2 C13 1.742013
S3 P4 1.920263
P4 O6 1.597327
P4 O5 1.601399
O5 C14 1.428716
O6 C15 1.434806
O7 C13 1.309252
O7 C16 1.431991
O8 C12 1.204916
N9 N10 1.361607
N9 C12 1.360679
N9 C11 1.427385
N10 C13 1.272512
C11 H17 1.086034
C11 H18 1.089486
C14 H19 1.090456
C14 H20 1.091357
C14 H21 1.088338
C15 H23 1.091286
C15 H22 1.086289
C15 H24 1.089291
C16 H27 1.085772
C16 H26 1.090621
C16 H25 1.090587

Solvation input

CPCM Dielectric -0.02552201Eh

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 -2181.78366746 Eh
Nuclear Repulsion 1830.85522234 Eh
Electronic Energy -4012.63888980 Eh
One Electron Energy -6650.85826626 Eh
Two Electron Energy 2638.21937647 Eh
Potential Energy -4358.25334043 Eh
Kinetic Energy 2176.46967297 Eh
Virial Ratio 2.00244157
Dispersion correction -0.014685664 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.09883 -1.39746 -1.49629
y -0.61123 0.46401 -0.14722
z -0.36602 -0.25142 -0.61744
μ [Debye] 4.13133

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2181.78366746 Eh
Final Single Point Energy -2181.79835313
CPCM Dielectric -0.02552201 Eh
Nuclear Repulsion 1830.85522234 Eh
Dispersion correction -0.014685664 Eh

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