GENERAL INFO

Title: Parathion_CONF34_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381621
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 1.917718
P2 O3 1.630771
P2 O4 1.586439
P2 O5 1.587515
O3 C9 1.373251
O4 C10 1.445417
O5 C11 1.446367
O6 N8 1.209694
O7 N8 1.209770
N8 C14 1.450958
C9 C12 1.387755
C9 C13 1.387235
C10 H19 1.091206
C10 C17 1.507490
C10 H20 1.087972
C11 H21 1.088512
C11 H22 1.090653
C11 C18 1.506429
C12 C15 1.381943
C12 H23 1.081192
C13 C16 1.382112
C13 H24 1.080990
C14 C16 1.387481
C14 C15 1.387434
C15 H25 1.080145
C16 H26 1.080004
C17 H29 1.090182
C17 H27 1.089748
C17 H28 1.090416
C18 H32 1.090587
C18 H31 1.090166
C18 H30 1.090043

Solvation input

CPCM Dielectric -0.02538198Eh

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 -1560.03800171 Eh
Nuclear Repulsion 1693.52263826 Eh
Electronic Energy -3253.56063997 Eh
One Electron Energy -5509.32781647 Eh
Two Electron Energy 2255.76717650 Eh
Potential Energy -3115.29102284 Eh
Kinetic Energy 1555.25302113 Eh
Virial Ratio 2.00307666
Dispersion correction -0.015600231 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.38621 11.90787 -2.47835
y 0.06890 0.12758 0.19648
z 1.43319 -0.57703 0.85617
μ [Debye] 6.68344

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.03800171 Eh
Final Single Point Energy -1560.05360194
CPCM Dielectric -0.02538198 Eh
Nuclear Repulsion 1693.52263826 Eh
Dispersion correction -0.015600231 Eh

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