GENERAL INFO

Title: Parathion_CONF129_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381634
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H14NO5PS
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 1.913714
P2 O4 1.587410
P2 O5 1.583982
P2 O3 1.636277
O3 C9 1.369382
O4 C10 1.445716
O5 C11 1.451868
O6 N8 1.209818
O7 N8 1.209981
N8 C14 1.450403
C9 C13 1.387965
C9 C12 1.387450
C10 H20 1.087858
C10 H19 1.091331
C10 C17 1.507830
C11 H22 1.090833
C11 C18 1.506769
C11 H21 1.088842
C12 C15 1.381965
C12 H23 1.081853
C13 H24 1.081119
C13 C16 1.381676
C14 C16 1.387935
C14 C15 1.387455
C15 H25 1.080104
C16 H26 1.080173
C17 H29 1.089667
C17 H28 1.090207
C17 H27 1.090246
C18 H32 1.089960
C18 H30 1.090180
C18 H31 1.089331

Solvation input

CPCM Dielectric -0.03070196Eh

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 -1560.03857172 Eh
Nuclear Repulsion 1676.80163304 Eh
Electronic Energy -3236.84020475 Eh
One Electron Energy -5475.68713547 Eh
Two Electron Energy 2238.84693071 Eh
Potential Energy -3115.27650807 Eh
Kinetic Energy 1555.23793636 Eh
Virial Ratio 2.00308675
Dispersion correction -0.015290729 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.08807 18.21370 -2.87437
y -1.55500 1.25309 -0.30190
z 9.74237 -7.48608 2.25629
μ [Debye] 9.31978

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.03857172 Eh
Final Single Point Energy -1560.05386245
CPCM Dielectric -0.03070196 Eh
Nuclear Repulsion 1676.80163304 Eh
Dispersion correction -0.015290729 Eh

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