GENERAL INFO

Title: Parathion-methyl_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381741
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H10NO5PS
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 1.909576
P2 O3 1.620843
P2 O4 1.590092
P2 O5 1.595264
O3 C9 1.372930
O4 C15 1.433118
O5 C16 1.431218
O6 N8 1.208592
O7 N8 1.208679
N8 C12 1.452200
C9 C10 1.387327
C9 C11 1.387115
C10 C13 1.382219
C10 H17 1.081417
C11 C14 1.381932
C11 H18 1.081895
C12 C13 1.387288
C12 C14 1.387046
C13 H19 1.080400
C14 H20 1.080260
C15 H21 1.090439
C15 H22 1.086786
C15 H23 1.089954
C16 H25 1.089897
C16 H26 1.087203
C16 H24 1.090479

Solvation input

CPCM Dielectric -0.02475457Eh

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 -1481.39973110 Eh
Nuclear Repulsion 1400.30801656 Eh
Electronic Energy -2881.70774767 Eh
One Electron Energy -4818.75913233 Eh
Two Electron Energy 1937.05138466 Eh
Potential Energy -2958.42021273 Eh
Kinetic Energy 1477.02048163 Eh
Virial Ratio 2.00296492
Dispersion correction -0.011272347 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.16030 5.71160 -1.44870
y 1.77976 -1.43319 0.34657
z -5.85872 4.96412 -0.89460
μ [Debye] 4.41655

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1481.3997311 Eh
Final Single Point Energy -1481.41100345
CPCM Dielectric -0.02475457 Eh
Nuclear Repulsion 1400.30801656 Eh
Dispersion correction -0.011272347 Eh

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