GENERAL INFO

Title: Heptenophos_CONF22_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383155
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 1.705060
P2 O6 1.474835
P2 O5 1.579331
P2 O4 1.578424
P2 O3 1.623955
O3 C10 1.354008
O4 C14 1.436759
O5 C15 1.437556
C7 C10 1.502229
C7 C9 1.535155
C7 C8 1.570761
C7 H16 1.089803
C8 C11 1.508658
C8 H17 1.091417
C8 C12 1.496993
C9 C13 1.502136
C9 H19 1.092464
C9 H18 1.093046
C10 C11 1.325688
C12 C13 1.329910
C12 H20 1.082176
C13 H21 1.083227
C14 H22 1.088827
C14 H24 1.086085
C14 H23 1.089477
C15 H26 1.088924
C15 H27 1.085979
C15 H25 1.089372

Solvation input

CPCM Dielectric -0.02713071Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1452.77551679 Eh
Nuclear Repulsion 1333.80924543 Eh
Electronic Energy -2786.58476223 Eh
One Electron Energy -4648.99536152 Eh
Two Electron Energy 1862.41059929 Eh
Potential Energy -2901.29196486 Eh
Kinetic Energy 1448.51644806 Eh
Virial Ratio 2.00294030
Dispersion correction -0.012306339 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.59239 1.06367 -0.52871
y 7.26503 -7.79804 -0.53301
z -3.83347 4.82531 0.99184
μ [Debye] 3.16184

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1452.77551679 Eh
Final Single Point Energy -1452.78782313
CPCM Dielectric -0.02713071 Eh
Nuclear Repulsion 1333.80924543 Eh
Dispersion correction -0.012306339 Eh

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