GENERAL INFO

Title: Heptenophos_CONF35_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383169
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 1.704233
P2 O3 1.613323
P2 O6 1.470614
P2 O4 1.589055
P2 O5 1.582591
O3 C10 1.351613
O4 C14 1.434020
O5 C15 1.435626
C7 C10 1.503841
C7 C9 1.536624
C7 C8 1.570711
C7 H16 1.090176
C8 C12 1.495477
C8 H17 1.091676
C8 C11 1.507854
C9 H19 1.092828
C9 C13 1.502178
C9 H18 1.093343
C10 C11 1.326047
C12 C13 1.329330
C12 H20 1.082421
C13 H21 1.083363
C14 H24 1.086067
C14 H22 1.089754
C14 H23 1.088853
C15 H26 1.089989
C15 H25 1.086577
C15 H27 1.090166

Solvation input

CPCM Dielectric -0.02565074Eh

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 -1452.78266184 Eh
Nuclear Repulsion 1337.46588955 Eh
Electronic Energy -2790.24855139 Eh
One Electron Energy -4655.96793978 Eh
Two Electron Energy 1865.71938839 Eh
Potential Energy -2901.31101892 Eh
Kinetic Energy 1448.52835708 Eh
Virial Ratio 2.00293698
Dispersion correction -0.012783322 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.56560 2.97364 0.40803
y 12.72301 -10.43540 2.28761
z 15.74464 -14.05791 1.68673
μ [Debye] 7.29840

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1452.78266184 Eh
Final Single Point Energy -1452.79544516
CPCM Dielectric -0.02565074 Eh
Nuclear Repulsion 1337.46588955 Eh
Dispersion correction -0.012783322 Eh

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