GENERAL INFO

Title: Methamidophos_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382241
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C2H8NO2PS
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 P2 2.097528
S1 C6 1.817149
P2 N5 1.652222
P2 O3 1.600518
P2 O4 1.484609
O3 C7 1.430344
N5 H8 1.012001
N5 H9 1.011685
C6 H12 1.086888
C6 H11 1.088546
C6 H10 1.088160
C7 H14 1.090757
C7 H15 1.090480
C7 H13 1.087575

Solvation input

CPCM Dielectric -0.02564806Eh

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 -1025.94951877 Eh
Nuclear Repulsion 517.33495824 Eh
Electronic Energy -1543.28447700 Eh
One Electron Energy -2442.38452503 Eh
Two Electron Energy 899.10004802 Eh
Potential Energy -2049.16167811 Eh
Kinetic Energy 1023.21215934 Eh
Virial Ratio 2.00267526
Dispersion correction -0.004248249 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.25819 1.57898 -0.67922
y -1.10395 0.55198 -0.55198
z -0.82519 2.03672 1.21154
μ [Debye] 3.79897

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1025.94951877 Eh
Final Single Point Energy -1025.95376702
CPCM Dielectric -0.02564806 Eh
Nuclear Repulsion 517.33495824 Eh
Dispersion correction -0.004248249 Eh

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