GENERAL INFO

Title: Parathion_CONF60_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381605
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 1.918090
P2 O4 1.589032
P2 O5 1.585609
P2 O3 1.627152
O3 C9 1.373865
O4 C10 1.445386
O5 C11 1.445529
O6 N8 1.209831
O7 N8 1.209649
N8 C14 1.450887
C9 C13 1.387299
C9 C12 1.387366
C10 C17 1.508387
C10 H19 1.087944
C10 H20 1.091219
C11 C18 1.505524
C11 H21 1.091370
C11 H22 1.089791
C12 C15 1.381801
C12 H23 1.081278
C13 C16 1.382375
C13 H24 1.080877
C14 C15 1.387513
C14 C16 1.387547
C15 H25 1.080098
C16 H26 1.080029
C17 H29 1.089654
C17 H28 1.090623
C17 H27 1.090122
C18 H30 1.089949
C18 H31 1.090121
C18 H32 1.089989

Solvation input

CPCM Dielectric -0.02552421Eh

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 -1560.03835326 Eh
Nuclear Repulsion 1664.68908997 Eh
Electronic Energy -3224.72744322 Eh
One Electron Energy -5451.77088395 Eh
Two Electron Energy 2227.04344072 Eh
Potential Energy -3115.28568791 Eh
Kinetic Energy 1555.24733465 Eh
Virial Ratio 2.00308055
Dispersion correction -0.014406165 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -26.99959 24.02044 -2.97915
y 0.39143 -0.74993 -0.35850
z 2.42933 -1.54555 0.88378
μ [Debye] 7.95096

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.03835326 Eh
Final Single Point Energy -1560.05275942
CPCM Dielectric -0.02552421 Eh
Nuclear Repulsion 1664.68908997 Eh
Dispersion correction -0.014406165 Eh

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