GENERAL INFO

Title: Parathion_CONF140_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381679
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 1.912686
P2 O4 1.581645
P2 O5 1.586184
P2 O3 1.636600
O3 C9 1.367235
O4 C10 1.449421
O5 C11 1.446295
O6 N8 1.208676
O7 N8 1.208854
N8 C14 1.451639
C9 C12 1.387693
C9 C13 1.387864
C10 H20 1.089513
C10 C17 1.506630
C10 H19 1.091164
C11 H22 1.089463
C11 H21 1.092139
C11 C18 1.505327
C12 C15 1.381650
C12 H23 1.081150
C13 C16 1.382273
C13 H24 1.081882
C14 C16 1.387140
C14 C15 1.387632
C15 H25 1.080215
C16 H26 1.080387
C17 H28 1.090921
C17 H29 1.090179
C17 H27 1.089859
C18 H30 1.090320
C18 H31 1.089844
C18 H32 1.090759

Solvation input

CPCM Dielectric -0.02644794Eh

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 -1560.04736848 Eh
Nuclear Repulsion 1666.16084656 Eh
Electronic Energy -3226.20821504 Eh
One Electron Energy -5454.40101339 Eh
Two Electron Energy 2228.19279835 Eh
Potential Energy -3115.29176542 Eh
Kinetic Energy 1555.24439695 Eh
Virial Ratio 2.00308824
Dispersion correction -0.014892813 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.76605 22.02613 -2.73993
y -3.13202 2.03699 -1.09503
z 7.00653 -4.98720 2.01933
μ [Debye] 9.08812

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.04736848 Eh
Final Single Point Energy -1560.06226129
CPCM Dielectric -0.02644794 Eh
Nuclear Repulsion 1666.16084656 Eh
Dispersion correction -0.014892813 Eh

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