GENERAL INFO

Title: Parathion_CONF131_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381633
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 1.913357
P2 O4 1.592701
P2 O5 1.588313
P2 O3 1.625919
O3 C9 1.375919
O4 C10 1.445622
O5 C11 1.445485
O6 N8 1.209701
O7 N8 1.209636
N8 C14 1.451011
C9 C13 1.387145
C9 C12 1.387068
C10 H20 1.091367
C10 C17 1.507417
C10 H19 1.088885
C11 C18 1.508220
C11 H22 1.088138
C11 H21 1.091498
C12 C15 1.382047
C12 H23 1.080944
C13 C16 1.381860
C13 H24 1.081771
C14 C15 1.387424
C14 C16 1.387636
C15 H25 1.080076
C16 H26 1.080042
C17 H28 1.089746
C17 H29 1.089961
C17 H27 1.090177
C18 H31 1.090106
C18 H30 1.089610
C18 H32 1.090210

Solvation input

CPCM Dielectric -0.02866248Eh

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 -1560.03800285 Eh
Nuclear Repulsion 1680.13265569 Eh
Electronic Energy -3240.17065854 Eh
One Electron Energy -5482.25261430 Eh
Two Electron Energy 2242.08195576 Eh
Potential Energy -3115.28114871 Eh
Kinetic Energy 1555.24314586 Eh
Virial Ratio 2.00308303
Dispersion correction -0.015391742 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.60931 16.83730 -1.77201
y -1.47303 1.39745 -0.07558
z 11.39383 -10.54053 0.85330
μ [Debye] 5.00279

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.03800285 Eh
Final Single Point Energy -1560.05339459
CPCM Dielectric -0.02866248 Eh
Nuclear Repulsion 1680.13265569 Eh
Dispersion correction -0.015391742 Eh

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