GENERAL INFO

Title: Parathion-methyl_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381732
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 1.909424
P2 O3 1.633441
P2 O5 1.583768
P2 O4 1.588741
O3 C9 1.359596
O4 C15 1.434261
O5 C16 1.440951
O6 N8 1.210412
O7 N8 1.210496
N8 C12 1.447375
C9 C10 1.390632
C9 C11 1.390361
C10 C13 1.379099
C10 H17 1.081589
C11 H18 1.080964
C11 C14 1.382222
C12 C14 1.386727
C12 C13 1.388546
C13 H19 1.080079
C14 H20 1.080011
C15 H22 1.089554
C15 H23 1.086228
C15 H21 1.090001
C16 H26 1.086605
C16 H25 1.089197
C16 H24 1.089382

Solvation input

CPCM Dielectric -0.03013096Eh

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 -1481.39361425 Eh
Nuclear Repulsion 1397.08982311 Eh
Electronic Energy -2878.48343736 Eh
One Electron Energy -4812.21566272 Eh
Two Electron Energy 1933.73222536 Eh
Potential Energy -2958.39612756 Eh
Kinetic Energy 1477.00251331 Eh
Virial Ratio 2.00297298
Dispersion correction -0.011373623 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.92264 6.59368 -2.32895
y -0.01780 -0.03993 -0.05774
z -8.04880 5.66437 -2.38443
μ [Debye] 8.47333

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1481.39361425 Eh
Final Single Point Energy -1481.40498787
CPCM Dielectric -0.03013096 Eh
Nuclear Repulsion 1397.08982311 Eh
Dispersion correction -0.011373623 Eh

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