GENERAL INFO

Title: Parathion_CONF110_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381689
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 1.914677
P2 O5 1.580123
P2 O4 1.592351
P2 O3 1.632974
O3 C9 1.367800
O4 C10 1.443709
O5 C11 1.449746
O6 N8 1.208811
O7 N8 1.208677
N8 C14 1.451985
C9 C12 1.387808
C9 C13 1.387814
C10 C17 1.507144
C10 H20 1.089174
C10 H19 1.090995
C11 H22 1.088768
C11 H21 1.090476
C11 C18 1.506161
C12 C15 1.381552
C12 H23 1.081759
C13 C16 1.382380
C13 H24 1.081254
C14 C15 1.387811
C14 C16 1.387403
C15 H25 1.080293
C16 H26 1.080307
C17 H27 1.090673
C17 H29 1.090068
C17 H28 1.091132
C18 H32 1.089264
C18 H31 1.089589
C18 H30 1.090836

Solvation input

CPCM Dielectric -0.02413617Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1560.04623171 Eh
Nuclear Repulsion 1697.94454041 Eh
Electronic Energy -3257.99077211 Eh
One Electron Energy -5517.74183950 Eh
Two Electron Energy 2259.75106739 Eh
Potential Energy -3115.29332773 Eh
Kinetic Energy 1555.24709602 Eh
Virial Ratio 2.00308577
Dispersion correction -0.016297729 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.03049 10.15663 -1.87387
y -0.37872 0.07616 -0.30256
z 9.33055 -7.38237 1.94818
μ [Debye] 6.91366

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.04623171 Eh
Final Single Point Energy -1560.06252944
CPCM Dielectric -0.02413617 Eh
Nuclear Repulsion 1697.94454041 Eh
Dispersion correction -0.016297729 Eh

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