GENERAL INFO

Title: Methamidophos_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382239
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 C6 1.816409
S1 P2 2.081572
P2 O4 1.482851
P2 O3 1.602707
P2 N5 1.658320
O3 C7 1.424888
N5 H8 1.011856
N5 H9 1.013677
C6 H12 1.087363
C6 H10 1.089188
C6 H11 1.087579
C7 H13 1.090565
C7 H15 1.091872
C7 H14 1.087898

Solvation input

CPCM Dielectric -0.02770616Eh

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 -1025.94964800 Eh
Nuclear Repulsion 518.82785692 Eh
Electronic Energy -1544.77750492 Eh
One Electron Energy -2445.37539381 Eh
Two Electron Energy 900.59788889 Eh
Potential Energy -2049.16666225 Eh
Kinetic Energy 1023.21701425 Eh
Virial Ratio 2.00267063
Dispersion correction -0.004253586 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.08823 0.44109 0.52932
y -4.65648 3.55169 -1.10479
z 0.38941 0.96615 1.35556
μ [Debye] 4.64411

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1025.949648 Eh
Final Single Point Energy -1025.95390159
CPCM Dielectric -0.02770616 Eh
Nuclear Repulsion 518.82785692 Eh
Dispersion correction -0.004253586 Eh

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