GENERAL INFO

Title: Parathion_CONF72_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381603
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 1.912133
P2 O3 1.637124
P2 O4 1.585730
P2 O5 1.582132
O3 C9 1.359625
O4 C10 1.448765
O5 C11 1.453773
O6 N8 1.210668
O7 N8 1.210493
N8 C14 1.447341
C9 C13 1.390582
C9 C12 1.390840
C10 H19 1.088420
C10 H20 1.091546
C10 C17 1.505811
C11 H22 1.090772
C11 C18 1.506150
C11 H21 1.088527
C12 C15 1.382117
C12 H23 1.080662
C13 C16 1.379344
C13 H24 1.081528
C14 C15 1.386817
C14 C16 1.388483
C15 H25 1.079991
C16 H26 1.079988
C17 H29 1.089595
C17 H27 1.089910
C17 H28 1.090293
C18 H31 1.089731
C18 H32 1.090343
C18 H30 1.089257

Solvation input

CPCM Dielectric -0.02935072Eh

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 -1560.03843754 Eh
Nuclear Repulsion 1659.29734321 Eh
Electronic Energy -3219.33578075 Eh
One Electron Energy -5440.59775817 Eh
Two Electron Energy 2221.26197742 Eh
Potential Energy -3115.27390544 Eh
Kinetic Energy 1555.23546790 Eh
Virial Ratio 2.00308826
Dispersion correction -0.014473519 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.55693 21.63003 -2.92690
y -4.13843 2.95254 -1.18589
z 7.04019 -5.05169 1.98849
μ [Debye] 9.48576

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.03843754 Eh
Final Single Point Energy -1560.05291106
CPCM Dielectric -0.02935072 Eh
Nuclear Repulsion 1659.29734321 Eh
Dispersion correction -0.014473519 Eh

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