GENERAL INFO

Title: Parathion_CONF99_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381596
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 1.919394
P2 O4 1.585699
P2 O5 1.588249
P2 O3 1.627477
O3 C9 1.373122
O4 C10 1.446544
O5 C11 1.447524
O6 N8 1.209744
O7 N8 1.209669
N8 C14 1.450767
C9 C12 1.387372
C9 C13 1.387316
C10 H20 1.090844
C10 H19 1.088645
C10 C17 1.506281
C11 H21 1.088712
C11 H22 1.091191
C11 C18 1.506201
C12 H23 1.080812
C12 C15 1.381772
C13 C16 1.382111
C13 H24 1.081278
C14 C15 1.387548
C14 C16 1.387590
C15 H25 1.080006
C16 H26 1.079989
C17 H29 1.089762
C17 H28 1.090201
C17 H27 1.089959
C18 H31 1.089752
C18 H30 1.090302
C18 H32 1.090061

Solvation input

CPCM Dielectric -0.02553411Eh

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 -1560.03730257 Eh
Nuclear Repulsion 1673.85101468 Eh
Electronic Energy -3233.88831725 Eh
One Electron Energy -5470.09873528 Eh
Two Electron Energy 2236.21041803 Eh
Potential Energy -3115.28491586 Eh
Kinetic Energy 1555.24761329 Eh
Virial Ratio 2.00307970
Dispersion correction -0.014645990 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.72893 18.80428 -2.92466
y -2.93083 2.98191 0.05108
z -0.94887 1.85216 0.90330
μ [Debye] 7.78146

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.03730257 Eh
Final Single Point Energy -1560.05194856
CPCM Dielectric -0.02553411 Eh
Nuclear Repulsion 1673.85101468 Eh
Dispersion correction -0.014645990 Eh

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