GENERAL INFO

Title: Methidathion_CONF21_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382202
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 2.077546
S1 C11 1.837299
S2 C12 1.785522
S2 C13 1.741663
S3 P4 1.920053
P4 O5 1.594444
P4 O6 1.605784
O5 C14 1.435266
O6 C15 1.428869
O7 C13 1.309336
O7 C16 1.431955
O8 C12 1.204654
N9 N10 1.362157
N9 C12 1.360324
N9 C11 1.427530
N10 C13 1.273500
C11 H17 1.085711
C11 H18 1.089951
C14 H20 1.090966
C14 H19 1.089000
C14 H21 1.086896
C15 H23 1.090194
C15 H24 1.087163
C15 H22 1.091151
C16 H27 1.085930
C16 H26 1.090413
C16 H25 1.090241

Solvation input

CPCM Dielectric -0.02484160Eh

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 -2181.78416217 Eh
Nuclear Repulsion 1840.05232106 Eh
Electronic Energy -4021.83648322 Eh
One Electron Energy -6668.85338647 Eh
Two Electron Energy 2647.01690325 Eh
Potential Energy -4358.24884267 Eh
Kinetic Energy 2176.46468050 Eh
Virial Ratio 2.00244409
Dispersion correction -0.015504384 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.14589 0.98777 -2.15812
y 5.01292 -3.90587 1.10705
z 1.70188 -1.79788 -0.09600
μ [Debye] 6.16996

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2181.78416217 Eh
Final Single Point Energy -2181.79966655
CPCM Dielectric -0.0248416 Eh
Nuclear Repulsion 1840.05232106 Eh
Dispersion correction -0.015504384 Eh

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