GENERAL INFO

Title: Parathion_CONF17_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381628
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 1.912247
P2 O3 1.632634
P2 O5 1.586664
P2 O4 1.587609
O3 C9 1.361004
O4 C10 1.445022
O5 C11 1.446336
O6 N8 1.210746
O7 N8 1.210723
N8 C14 1.446218
C9 C12 1.392420
C9 C13 1.391757
C10 H19 1.091308
C10 H20 1.087844
C10 C17 1.508054
C11 H21 1.087954
C11 H22 1.091357
C11 C18 1.508217
C12 C15 1.378101
C12 H23 1.081510
C13 C16 1.382523
C13 H24 1.079042
C14 C15 1.388705
C14 C16 1.385980
C15 H25 1.080030
C16 H26 1.080097
C17 H29 1.090073
C17 H27 1.090132
C17 H28 1.090102
C18 H31 1.090193
C18 H30 1.090407
C18 H32 1.089806

Solvation input

CPCM Dielectric -0.02701573Eh

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 -1560.03800356 Eh
Nuclear Repulsion 1691.77201776 Eh
Electronic Energy -3251.81002133 Eh
One Electron Energy -5505.23254601 Eh
Two Electron Energy 2253.42252469 Eh
Potential Energy -3115.28040778 Eh
Kinetic Energy 1555.24240422 Eh
Virial Ratio 2.00308351
Dispersion correction -0.015972948 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.51568 7.04925 -1.46643
y 0.25509 -0.22633 0.02875
z 0.31240 -0.00602 0.30638
μ [Debye] 3.80855

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.03800356 Eh
Final Single Point Energy -1560.05397651
CPCM Dielectric -0.02701573 Eh
Nuclear Repulsion 1691.77201776 Eh
Dispersion correction -0.015972948 Eh

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