GENERAL INFO

Title: Heptenophos_CONF19_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383178
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 1.705103
P2 O5 1.582801
P2 O6 1.474965
P2 O3 1.617566
P2 O4 1.584037
O3 C10 1.351617
O4 C14 1.435668
O5 C15 1.436197
C7 C10 1.503917
C7 C9 1.536356
C7 C8 1.571576
C7 H16 1.090794
C8 H17 1.091845
C8 C11 1.508341
C8 C12 1.496669
C9 C13 1.501821
C9 H19 1.092940
C9 H18 1.092362
C10 C11 1.326310
C12 C13 1.329567
C12 H20 1.082523
C13 H21 1.083428
C14 H22 1.090288
C14 H24 1.089755
C14 H23 1.086766
C15 H25 1.090233
C15 H26 1.086801
C15 H27 1.089763

Solvation input

CPCM Dielectric -0.02103534Eh

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 -1452.78235278 Eh
Nuclear Repulsion 1326.72515647 Eh
Electronic Energy -2779.50750925 Eh
One Electron Energy -4635.04056889 Eh
Two Electron Energy 1855.53305964 Eh
Potential Energy -2901.29561577 Eh
Kinetic Energy 1448.51326299 Eh
Virial Ratio 2.00294722
Dispersion correction -0.011920486 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.58467 2.84270 -0.74197
y 10.48707 -10.39535 0.09172
z -10.26288 9.54489 -0.71799
μ [Debye] 2.63471

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1452.78235278 Eh
Final Single Point Energy -1452.79427327
CPCM Dielectric -0.02103534 Eh
Nuclear Repulsion 1326.72515647 Eh
Dispersion correction -0.011920486 Eh

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