GENERAL INFO

Title: Parathion_CONF127_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381684
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 1.913041
P2 O5 1.582664
P2 O4 1.594277
P2 O3 1.626374
O3 C9 1.369240
O4 C10 1.442353
O5 C11 1.448346
O6 N8 1.208721
O7 N8 1.208620
N8 C14 1.452501
C9 C13 1.387382
C9 C12 1.387557
C10 C17 1.507862
C10 H20 1.091651
C10 H19 1.088901
C11 C18 1.505069
C11 H21 1.090786
C11 H22 1.091456
C12 H23 1.080785
C12 C15 1.382534
C13 C16 1.382325
C13 H24 1.081367
C14 C15 1.386860
C14 C16 1.387305
C15 H25 1.080040
C16 H26 1.080115
C17 H29 1.090279
C17 H27 1.090860
C17 H28 1.090581
C18 H32 1.090335
C18 H30 1.090222
C18 H31 1.090087

Solvation input

CPCM Dielectric -0.02437093Eh

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 -1560.04818744 Eh
Nuclear Repulsion 1667.47495792 Eh
Electronic Energy -3227.52314535 Eh
One Electron Energy -5457.04185938 Eh
Two Electron Energy 2229.51871403 Eh
Potential Energy -3115.29856751 Eh
Kinetic Energy 1555.25038007 Eh
Virial Ratio 2.00308491
Dispersion correction -0.014928215 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -25.30767 22.66318 -2.64449
y -3.53324 2.39536 -1.13788
z 10.38281 -8.55806 1.82475
μ [Debye] 8.66369

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.04818744 Eh
Final Single Point Energy -1560.06311565
CPCM Dielectric -0.02437093 Eh
Nuclear Repulsion 1667.47495792 Eh
Dispersion correction -0.014928215 Eh

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