GENERAL INFO

Title: Heptenophos_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383163
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H12ClO4P
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
Cl1 C11 1.705066
P2 O6 1.471986
P2 O5 1.580064
P2 O3 1.616410
P2 O4 1.588806
O3 C10 1.350573
O4 C14 1.434134
O5 C15 1.433425
C7 C10 1.504684
C7 C8 1.570687
C7 H16 1.090034
C7 C9 1.536272
C8 C12 1.496384
C8 H17 1.091863
C8 C11 1.507680
C9 H19 1.092947
C9 C13 1.502062
C9 H18 1.092718
C10 C11 1.326321
C12 H20 1.082496
C12 C13 1.329651
C13 H21 1.083417
C14 H23 1.086373
C14 H24 1.089009
C14 H22 1.089555
C15 H27 1.089682
C15 H26 1.086892
C15 H25 1.090024

Solvation input

CPCM Dielectric -0.02346888Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1452.78214111 Eh
Nuclear Repulsion 1332.07739123 Eh
Electronic Energy -2784.85953235 Eh
One Electron Energy -4645.37350976 Eh
Two Electron Energy 1860.51397741 Eh
Potential Energy -2901.29473033 Eh
Kinetic Energy 1448.51258922 Eh
Virial Ratio 2.00294754
Dispersion correction -0.012405123 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.30104 3.57048 -0.73056
y -9.99543 8.02112 -1.97431
z -9.56945 10.16182 0.59238
μ [Debye] 5.55865

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1452.78214111 Eh
Final Single Point Energy -1452.79454624
CPCM Dielectric -0.02346888 Eh
Nuclear Repulsion 1332.07739123 Eh
Dispersion correction -0.012405123 Eh

Report data Creative Commons License
This HTML file Creative Commons License