GENERAL INFO

Title: Parathion_CONF43_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381615
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 1.917696
P2 O3 1.625489
P2 O4 1.587517
P2 O5 1.592242
O3 C9 1.373293
O4 C10 1.444026
O5 C11 1.444850
O6 N8 1.209655
O7 N8 1.209744
N8 C14 1.451132
C9 C13 1.387436
C9 C12 1.387109
C10 H19 1.088038
C10 C17 1.508694
C10 H20 1.091414
C11 H21 1.088452
C11 H22 1.090805
C11 C18 1.507013
C12 H23 1.081287
C12 C15 1.382042
C13 C16 1.381721
C13 H24 1.080822
C14 C16 1.387402
C14 C15 1.387573
C15 H25 1.080143
C16 H26 1.079977
C17 H28 1.090191
C17 H27 1.089564
C17 H29 1.090899
C18 H30 1.090587
C18 H32 1.089580
C18 H31 1.090654

Solvation input

CPCM Dielectric -0.02636757Eh

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 -1560.03776636 Eh
Nuclear Repulsion 1695.22484755 Eh
Electronic Energy -3255.26261391 Eh
One Electron Energy -5512.58231241 Eh
Two Electron Energy 2257.31969850 Eh
Potential Energy -3115.29298174 Eh
Kinetic Energy 1555.25521539 Eh
Virial Ratio 2.00307509
Dispersion correction -0.016202962 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.06572 17.24624 -2.81948
y -5.94685 5.80339 -0.14346
z 1.76859 -0.94783 0.82075
μ [Debye] 7.47292

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.03776636 Eh
Final Single Point Energy -1560.05396932
CPCM Dielectric -0.02636757 Eh
Nuclear Repulsion 1695.22484755 Eh
Dispersion correction -0.016202962 Eh

Report data Creative Commons License
This HTML file Creative Commons License