GENERAL INFO

Title: Heptenophos_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383185
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 1.700400
P2 O3 1.615214
P2 O6 1.464571
P2 O5 1.585964
P2 O4 1.600542
O3 C10 1.349260
O4 C14 1.424839
O5 C15 1.423746
C7 C10 1.502770
C7 C8 1.570204
C7 H16 1.090746
C7 C9 1.535538
C8 C11 1.509251
C8 H17 1.092474
C8 C12 1.496366
C9 H19 1.092504
C9 H18 1.091842
C9 C13 1.502051
C10 C11 1.326324
C12 H20 1.081608
C12 C13 1.328484
C13 H21 1.082748
C14 H24 1.087076
C14 H22 1.089721
C14 H23 1.091737
C15 H25 1.089834
C15 H27 1.087107
C15 H26 1.091005

Total SCF energy

Value Units
Total Energy -1452.76564537 Eh
Nuclear Repulsion 1330.09582658 Eh
Electronic Energy -2782.86147195 Eh
One Electron Energy -4641.08348591 Eh
Two Electron Energy 1858.22201395 Eh
Potential Energy -2901.32342089 Eh
Kinetic Energy 1448.55777551 Eh
Virial Ratio 2.00290487
Dispersion correction -0.012130755 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.55523 3.76905 -0.78617
y -0.04305 -0.72793 -0.77098
z -10.66748 10.74773 0.08025
μ [Debye] 2.80626

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1452.76564537 Eh
Final Single Point Energy -1452.77777613
Nuclear Repulsion 1330.09582658 Eh
Dispersion correction -0.012130755 Eh

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