GENERAL INFO

Title: Parathion_CONF48_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381658
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 1.912549
P2 O4 1.586401
P2 O5 1.590659
P2 O3 1.623805
O3 C9 1.360715
O4 C10 1.443472
O5 C11 1.446331
O6 N8 1.209408
O7 N8 1.209382
N8 C14 1.448234
C9 C12 1.391436
C9 C13 1.392371
C10 H19 1.088325
C10 H20 1.091730
C10 C17 1.508800
C11 C18 1.507464
C11 H21 1.091833
C11 H22 1.089203
C12 C15 1.382355
C12 H23 1.079842
C13 H24 1.082020
C13 C16 1.378598
C14 C15 1.385981
C14 C16 1.388706
C15 H25 1.080568
C16 H26 1.080479
C17 H27 1.090554
C17 H28 1.090091
C17 H29 1.090537
C18 H31 1.090265
C18 H30 1.090870
C18 H32 1.089787

Solvation input

CPCM Dielectric -0.02304958Eh

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 -1560.04622112 Eh
Nuclear Repulsion 1667.00925058 Eh
Electronic Energy -3227.05547170 Eh
One Electron Energy -5455.84291445 Eh
Two Electron Energy 2228.78744275 Eh
Potential Energy -3115.28705823 Eh
Kinetic Energy 1555.24083712 Eh
Virial Ratio 2.00308980
Dispersion correction -0.014892781 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.64311 18.49392 -2.14920
y -0.78089 0.78195 0.00106
z 10.15169 -9.28103 0.87066
μ [Debye] 5.89407

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.04622112 Eh
Final Single Point Energy -1560.0611139
CPCM Dielectric -0.02304958 Eh
Nuclear Repulsion 1667.00925058 Eh
Dispersion correction -0.014892781 Eh

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