GENERAL INFO

Title: Parathion_CONF54_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381654
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 1.918517
P2 O3 1.626177
P2 O4 1.587404
P2 O5 1.585241
O3 C9 1.368451
O4 C10 1.443450
O5 C11 1.446060
O6 N8 1.208780
O7 N8 1.208378
N8 C14 1.451456
C9 C13 1.387232
C9 C12 1.387644
C10 C17 1.508169
C10 H20 1.091689
C10 H19 1.088538
C11 H22 1.089150
C11 H21 1.091437
C11 C18 1.506879
C12 C15 1.382179
C12 H23 1.080677
C13 C16 1.381662
C13 H24 1.081648
C14 C16 1.387468
C14 C15 1.386729
C15 H25 1.080123
C16 H26 1.080111
C17 H29 1.089982
C17 H27 1.090695
C17 H28 1.090547
C18 H31 1.089832
C18 H32 1.090833
C18 H30 1.090208

Solvation input

CPCM Dielectric -0.02157537Eh

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 -1560.04669374 Eh
Nuclear Repulsion 1668.12862792 Eh
Electronic Energy -3228.17532167 Eh
One Electron Energy -5458.59460638 Eh
Two Electron Energy 2230.41928471 Eh
Potential Energy -3115.31113545 Eh
Kinetic Energy 1555.26444170 Eh
Virial Ratio 2.00307488
Dispersion correction -0.014578626 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -26.44837 23.58851 -2.85986
y 0.44400 -1.07443 -0.63043
z 2.80190 -2.06745 0.73445
μ [Debye] 7.67423

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.04669374 Eh
Final Single Point Energy -1560.06127237
CPCM Dielectric -0.02157537 Eh
Nuclear Repulsion 1668.12862792 Eh
Dispersion correction -0.014578626 Eh

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