GENERAL INFO

Title: Parathion-methyl_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381723
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 1.909280
P2 O3 1.633480
P2 O5 1.584077
P2 O4 1.587399
O3 C9 1.359198
O4 C15 1.433995
O5 C16 1.439933
O6 N8 1.210449
O7 N8 1.210467
N8 C12 1.447229
C9 C10 1.390948
C9 C11 1.390539
C10 C13 1.378861
C10 H17 1.081582
C11 H18 1.080780
C11 C14 1.382309
C12 C14 1.386702
C12 C13 1.388785
C13 H19 1.080071
C14 H20 1.080071
C15 H22 1.089498
C15 H23 1.086262
C15 H21 1.090003
C16 H26 1.086140
C16 H25 1.089334
C16 H24 1.088496

Solvation input

CPCM Dielectric -0.02940933Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1481.39396686 Eh
Nuclear Repulsion 1394.66862028 Eh
Electronic Energy -2876.06258714 Eh
One Electron Energy -4807.48215780 Eh
Two Electron Energy 1931.41957066 Eh
Potential Energy -2958.39989763 Eh
Kinetic Energy 1477.00593077 Eh
Virial Ratio 2.00297090
Dispersion correction -0.011159921 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.83557 7.27899 -2.55659
y -0.02038 -0.04079 -0.06117
z -8.03114 5.65011 -2.38103
μ [Debye] 8.88147

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1481.39396686 Eh
Final Single Point Energy -1481.40512679
CPCM Dielectric -0.02940933 Eh
Nuclear Repulsion 1394.66862028 Eh
Dispersion correction -0.011159921 Eh

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