GENERAL INFO

Title: Parathion-methyl_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381722
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 1.914867
P2 O5 1.589429
P2 O3 1.622048
P2 O4 1.591441
O3 C9 1.373475
O4 C15 1.434846
O5 C16 1.434031
O6 N8 1.209731
O7 N8 1.209637
N8 C12 1.450839
C9 C11 1.386780
C9 C10 1.386986
C10 C13 1.381943
C10 H17 1.081296
C11 H18 1.081118
C11 C14 1.381752
C12 C14 1.387832
C12 C13 1.387388
C13 H19 1.079989
C14 H20 1.080041
C15 H22 1.089812
C15 H23 1.086219
C15 H21 1.089629
C16 H25 1.089770
C16 H26 1.089751
C16 H24 1.086534

Solvation input

CPCM Dielectric -0.02602270Eh

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 -1481.39370110 Eh
Nuclear Repulsion 1396.99381079 Eh
Electronic Energy -2878.38751189 Eh
One Electron Energy -4812.58681235 Eh
Two Electron Energy 1934.19930046 Eh
Potential Energy -2958.40809951 Eh
Kinetic Energy 1477.01439841 Eh
Virial Ratio 2.00296497
Dispersion correction -0.010845489 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.26527 9.39538 -2.86989
y 0.03302 0.36951 0.40253
z -1.96474 1.00203 -0.96271
μ [Debye] 7.76190

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1481.3937011 Eh
Final Single Point Energy -1481.40454659
CPCM Dielectric -0.0260227 Eh
Nuclear Repulsion 1396.99381079 Eh
Dispersion correction -0.010845489 Eh

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