GENERAL INFO

Title: Methamidophos_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382237
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 2.092049
S1 C6 1.817422
P2 O3 1.604538
P2 N5 1.649043
P2 O4 1.483286
O3 C7 1.427771
N5 H8 1.010893
N5 H9 1.010925
C6 H12 1.088441
C6 H11 1.089174
C6 H10 1.088272
C7 H13 1.087319
C7 H14 1.091097
C7 H15 1.091211

Solvation input

CPCM Dielectric -0.03023088Eh

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 -1025.95140200 Eh
Nuclear Repulsion 520.43528225 Eh
Electronic Energy -1546.38668424 Eh
One Electron Energy -2448.31401350 Eh
Two Electron Energy 901.92732925 Eh
Potential Energy -2049.15807020 Eh
Kinetic Energy 1023.20666821 Eh
Virial Ratio 2.00268248
Dispersion correction -0.004715069 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.46151 0.47815 -0.98335
y -7.56856 5.69281 -1.87576
z 3.39837 -1.56478 1.83360
μ [Debye] 7.12045

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1025.951402 Eh
Final Single Point Energy -1025.95611707
CPCM Dielectric -0.03023088 Eh
Nuclear Repulsion 520.43528225 Eh
Dispersion correction -0.004715069 Eh

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