GENERAL INFO

Title: Parathion_CONF120_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381637
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 1.914435
P2 O3 1.633128
P2 O4 1.592032
P2 O5 1.582154
O3 C9 1.371122
O4 C10 1.445292
O5 C11 1.452967
O6 N8 1.209714
O7 N8 1.209694
N8 C14 1.450696
C9 C13 1.387352
C9 C12 1.387657
C10 C17 1.506866
C10 H20 1.088357
C10 H19 1.090574
C11 H21 1.088596
C11 H22 1.090698
C11 C18 1.506751
C12 H23 1.080925
C12 C15 1.381849
C13 C16 1.381571
C13 H24 1.081418
C14 C15 1.387851
C14 C16 1.387968
C15 H25 1.079944
C16 H26 1.079984
C17 H28 1.089610
C17 H29 1.090642
C17 H27 1.090594
C18 H32 1.089269
C18 H31 1.088800
C18 H30 1.089739

Solvation input

CPCM Dielectric -0.02872377Eh

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 -1560.03767144 Eh
Nuclear Repulsion 1697.81595707 Eh
Electronic Energy -3257.85362851 Eh
One Electron Energy -5517.48474913 Eh
Two Electron Energy 2259.63112063 Eh
Potential Energy -3115.28199728 Eh
Kinetic Energy 1555.24432585 Eh
Virial Ratio 2.00308205
Dispersion correction -0.016396088 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.87669 12.93857 -1.93812
y -2.55953 1.19602 -1.36351
z 12.20576 -10.43893 1.76683
μ [Debye] 7.51322

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.03767144 Eh
Final Single Point Energy -1560.05406753
CPCM Dielectric -0.02872377 Eh
Nuclear Repulsion 1697.81595707 Eh
Dispersion correction -0.016396088 Eh

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