GENERAL INFO

Title: Methidathion_CONF22_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382201
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 2.076964
S1 C11 1.837243
S2 C12 1.785780
S2 C13 1.741512
S3 P4 1.920627
P4 O5 1.594863
P4 O6 1.605486
O5 C14 1.435122
O6 C15 1.428790
O7 C13 1.309276
O7 C16 1.432000
O8 C12 1.204830
N9 N10 1.362018
N9 C12 1.360147
N9 C11 1.427452
N10 C13 1.273314
C11 H17 1.085594
C11 H18 1.089819
C14 H21 1.091012
C14 H20 1.088790
C14 H19 1.086481
C15 H24 1.090623
C15 H22 1.087380
C15 H23 1.091228
C16 H26 1.085846
C16 H25 1.090591
C16 H27 1.090332

Solvation input

CPCM Dielectric -0.02487925Eh

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 -2181.78411017 Eh
Nuclear Repulsion 1838.87560935 Eh
Electronic Energy -4020.65971953 Eh
One Electron Energy -6666.49197196 Eh
Two Electron Energy 2645.83225243 Eh
Potential Energy -4358.24879196 Eh
Kinetic Energy 2176.46468179 Eh
Virial Ratio 2.00244407
Dispersion correction -0.015462700 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.12610 0.96396 -2.16214
y 4.80369 -3.73162 1.07206
z 1.76066 -1.84830 -0.08764
μ [Debye] 6.13825

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2181.78411017 Eh
Final Single Point Energy -2181.79957287
CPCM Dielectric -0.02487925 Eh
Nuclear Repulsion 1838.87560935 Eh
Dispersion correction -0.015462700 Eh

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