GENERAL INFO

Title: Heptenophos_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383182
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 1.704085
P2 O6 1.472786
P2 O5 1.583118
P2 O3 1.614982
P2 O4 1.586125
O3 C10 1.355244
O4 C14 1.433177
O5 C15 1.435028
C7 C10 1.500905
C7 H16 1.090438
C7 C9 1.534379
C7 C8 1.568793
C8 H17 1.091804
C8 C11 1.508017
C8 C12 1.497107
C9 H18 1.092373
C9 H19 1.093286
C9 C13 1.502744
C10 C11 1.329194
C12 H20 1.082523
C12 C13 1.330023
C13 H21 1.083432
C14 H24 1.086660
C14 H22 1.089956
C14 H23 1.089734
C15 H25 1.086673
C15 H26 1.089593
C15 H27 1.090071

Solvation input

CPCM Dielectric -0.02252748Eh

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 -1452.78080407 Eh
Nuclear Repulsion 1363.94419310 Eh
Electronic Energy -2816.72499717 Eh
One Electron Energy -4709.28405930 Eh
Two Electron Energy 1892.55906214 Eh
Potential Energy -2901.29236617 Eh
Kinetic Energy 1448.51156210 Eh
Virial Ratio 2.00294733
Dispersion correction -0.013159747 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.54201 -0.66734 0.87467
y 10.02153 -9.87476 0.14677
z 3.62566 -2.37278 1.25288
μ [Debye] 3.90173

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1452.78080407 Eh
Final Single Point Energy -1452.79396382
CPCM Dielectric -0.02252748 Eh
Nuclear Repulsion 1363.9441931 Eh
Dispersion correction -0.013159747 Eh

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