GENERAL INFO

Title: Heptenophos_CONF31_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383171
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 1.704017
P2 O3 1.611727
P2 O5 1.583885
P2 O4 1.587677
P2 O6 1.472235
O3 C10 1.354905
O4 C14 1.434983
O5 C15 1.435118
C7 C9 1.536742
C7 H16 1.090310
C7 C8 1.572303
C7 C10 1.506121
C8 C12 1.495430
C8 C11 1.506732
C8 H17 1.091719
C9 H18 1.091426
C9 C13 1.502045
C9 H19 1.093108
C10 C11 1.325951
C12 C13 1.329677
C12 H20 1.082488
C13 H21 1.083418
C14 H22 1.089468
C14 H23 1.086819
C14 H24 1.090050
C15 H25 1.086725
C15 H26 1.089988
C15 H27 1.090100

Solvation input

CPCM Dielectric -0.02358512Eh

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 -1452.78086824 Eh
Nuclear Repulsion 1356.03542939 Eh
Electronic Energy -2808.81629763 Eh
One Electron Energy -4693.18076249 Eh
Two Electron Energy 1884.36446486 Eh
Potential Energy -2901.28909151 Eh
Kinetic Energy 1448.50822327 Eh
Virial Ratio 2.00294969
Dispersion correction -0.013471670 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.06349 1.07401 1.01052
y 13.26834 -11.91027 1.35808
z 11.68350 -9.95099 1.73251
μ [Debye] 6.15678

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1452.78086824 Eh
Final Single Point Energy -1452.79433991
CPCM Dielectric -0.02358512 Eh
Nuclear Repulsion 1356.03542939 Eh
Dispersion correction -0.013471670 Eh

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