GENERAL INFO

Title: Parathion_CONF140_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381630
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 1.913334
P2 O4 1.581899
P2 O5 1.586435
P2 O3 1.635408
O3 C9 1.369820
O4 C10 1.451955
O5 C11 1.448823
O6 N8 1.209879
O7 N8 1.209988
N8 C14 1.450247
C9 C12 1.387428
C9 C13 1.387560
C10 H20 1.088982
C10 C17 1.506438
C10 H19 1.090741
C11 H21 1.091829
C11 H22 1.088858
C11 C18 1.505561
C12 C15 1.381430
C12 H23 1.080872
C13 C16 1.382317
C13 H24 1.081810
C14 C16 1.387299
C14 C15 1.387841
C15 H25 1.079955
C16 H26 1.080104
C17 H28 1.090553
C17 H29 1.090038
C17 H27 1.089728
C18 H31 1.089888
C18 H30 1.090010
C18 H32 1.090484

Solvation input

CPCM Dielectric -0.03143439Eh

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 -1560.03881945 Eh
Nuclear Repulsion 1666.97051564 Eh
Electronic Energy -3227.00933509 Eh
One Electron Energy -5456.02126447 Eh
Two Electron Energy 2229.01192938 Eh
Potential Energy -3115.27819051 Eh
Kinetic Energy 1555.23937106 Eh
Virial Ratio 2.00308599
Dispersion correction -0.014928593 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.44574 21.66098 -2.78475
y -3.26271 2.11990 -1.14281
z 7.06096 -4.91770 2.14326
μ [Debye] 9.39243

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.03881945 Eh
Final Single Point Energy -1560.05374804
CPCM Dielectric -0.03143439 Eh
Nuclear Repulsion 1666.97051564 Eh
Dispersion correction -0.014928593 Eh

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