GENERAL INFO

Title: Parathion_CONF45_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381614
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 1.916401
P2 O3 1.628162
P2 O4 1.586012
P2 O5 1.587770
O3 C9 1.372758
O4 C10 1.447336
O5 C11 1.443593
O6 N8 1.209854
O7 N8 1.209769
N8 C14 1.450736
C9 C12 1.387355
C9 C13 1.387948
C10 H20 1.091857
C10 H19 1.088862
C10 C17 1.507423
C11 C18 1.508459
C11 H21 1.091389
C11 H22 1.087886
C12 C15 1.381961
C12 H23 1.081356
C13 C16 1.381901
C13 H24 1.081120
C14 C16 1.387557
C14 C15 1.387940
C15 H25 1.080206
C16 H26 1.080085
C17 H28 1.090148
C17 H27 1.089587
C17 H29 1.090239
C18 H32 1.089744
C18 H30 1.090476
C18 H31 1.089927

Solvation input

CPCM Dielectric -0.02647896Eh

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 -1560.03871667 Eh
Nuclear Repulsion 1670.41264006 Eh
Electronic Energy -3230.45135673 Eh
One Electron Energy -5463.23540649 Eh
Two Electron Energy 2232.78404976 Eh
Potential Energy -3115.28710586 Eh
Kinetic Energy 1555.24838920 Eh
Virial Ratio 2.00308010
Dispersion correction -0.014866959 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -26.50011 23.48895 -3.01116
y -0.76367 0.76590 0.00223
z 0.55241 0.44295 0.99536
μ [Debye] 8.06108

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.03871667 Eh
Final Single Point Energy -1560.05358363
CPCM Dielectric -0.02647896 Eh
Nuclear Repulsion 1670.41264006 Eh
Dispersion correction -0.014866959 Eh

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