GENERAL INFO

Title: Parathion_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381678
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 1.915570
P2 O3 1.625744
P2 O4 1.584475
P2 O5 1.586690
O3 C9 1.357046
O4 C10 1.443673
O5 C11 1.446553
O6 N8 1.209480
O7 N8 1.209525
N8 C14 1.448154
C9 C12 1.391737
C9 C13 1.390606
C10 C17 1.506326
C10 H19 1.089320
C10 H20 1.091198
C11 H22 1.092680
C11 H21 1.089329
C11 C18 1.506762
C12 H23 1.081912
C12 C15 1.378690
C13 C16 1.382358
C13 H24 1.080615
C14 C15 1.388739
C14 C16 1.386476
C15 H25 1.080401
C16 H26 1.080359
C17 H27 1.090415
C17 H29 1.090258
C17 H28 1.090965
C18 H32 1.089718
C18 H31 1.090720
C18 H30 1.090351

Solvation input

CPCM Dielectric -0.02285365Eh

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 -1560.04686286 Eh
Nuclear Repulsion 1657.57953067 Eh
Electronic Energy -3217.62639353 Eh
One Electron Energy -5437.29819542 Eh
Two Electron Energy 2219.67180189 Eh
Potential Energy -3115.29474608 Eh
Kinetic Energy 1555.24788322 Eh
Virial Ratio 2.00308567
Dispersion correction -0.014437613 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.93531 21.55997 -3.37534
y -3.20993 3.32978 0.11985
z 0.41277 0.54069 0.95346
μ [Debye] 8.92035

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.04686286 Eh
Final Single Point Energy -1560.06130047
CPCM Dielectric -0.02285365 Eh
Nuclear Repulsion 1657.57953067 Eh
Dispersion correction -0.014437613 Eh

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