GENERAL INFO

Title: Parathion_CONF34_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381665
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 1.917657
P2 O3 1.630563
P2 O4 1.585358
P2 O5 1.586899
O3 C9 1.368994
O4 C10 1.442592
O5 C11 1.444173
O6 N8 1.208787
O7 N8 1.208814
N8 C14 1.452331
C9 C12 1.388380
C9 C13 1.387849
C10 H19 1.091874
C10 C17 1.508259
C10 H20 1.088889
C11 H21 1.089243
C11 H22 1.091312
C11 C18 1.506694
C12 C15 1.381967
C12 H23 1.081686
C13 C16 1.382472
C13 H24 1.081526
C14 C16 1.387639
C14 C15 1.387877
C15 H25 1.080720
C16 H26 1.080554
C17 H29 1.091472
C17 H27 1.090600
C17 H28 1.091312
C18 H32 1.091112
C18 H31 1.090555
C18 H30 1.090458

Solvation input

CPCM Dielectric -0.02163315Eh

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 -1560.04703600 Eh
Nuclear Repulsion 1691.26329401 Eh
Electronic Energy -3251.31033001 Eh
One Electron Energy -5504.76708687 Eh
Two Electron Energy 2253.45675687 Eh
Potential Energy -3115.28953357 Eh
Kinetic Energy 1555.24249757 Eh
Virial Ratio 2.00308925
Dispersion correction -0.015541257 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.48822 12.07591 -2.41230
y -0.01902 0.18988 0.17086
z 1.61511 -0.77307 0.84204
μ [Debye] 6.50891

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.047036 Eh
Final Single Point Energy -1560.06257725
CPCM Dielectric -0.02163315 Eh
Nuclear Repulsion 1691.26329401 Eh
Dispersion correction -0.015541257 Eh

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