GENERAL INFO

Title: Parathion-methyl_CONF18_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381725
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 1.911497
P2 O5 1.593830
P2 O3 1.632861
P2 O4 1.581472
O3 C9 1.371250
O4 C15 1.438932
O5 C16 1.434078
O6 N8 1.209754
O7 N8 1.209848
N8 C12 1.450594
C9 C11 1.387364
C9 C10 1.387576
C10 H17 1.081563
C10 C13 1.382379
C11 C14 1.381465
C11 H18 1.080985
C12 C14 1.387663
C12 C13 1.387534
C13 H19 1.080039
C14 H20 1.079951
C15 H22 1.088634
C15 H21 1.089173
C15 H23 1.086207
C16 H25 1.088781
C16 H24 1.086359
C16 H26 1.088686

Solvation input

CPCM Dielectric -0.02884413Eh

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 -1481.39181604 Eh
Nuclear Repulsion 1406.37589297 Eh
Electronic Energy -2887.76770901 Eh
One Electron Energy -4830.97251565 Eh
Two Electron Energy 1943.20480664 Eh
Potential Energy -2958.40480818 Eh
Kinetic Energy 1477.01299214 Eh
Virial Ratio 2.00296465
Dispersion correction -0.011585766 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.82885 6.70627 -2.12258
y 2.84675 -2.63729 0.20946
z -7.28784 5.13887 -2.14896
μ [Debye] 7.69593

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1481.39181604 Eh
Final Single Point Energy -1481.40340181
CPCM Dielectric -0.02884413 Eh
Nuclear Repulsion 1406.37589297 Eh
Dispersion correction -0.011585766 Eh

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