GENERAL INFO

Title: Heptenophos_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383204
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 1.699442
P2 O6 1.469003
P2 O4 1.591284
P2 O5 1.588538
P2 O3 1.612603
O3 C10 1.348986
O4 C14 1.425251
O5 C15 1.425066
C7 C10 1.506549
C7 C9 1.538691
C7 H16 1.090687
C7 C8 1.569297
C8 C12 1.494826
C8 H17 1.092655
C8 C11 1.508277
C9 H19 1.093549
C9 C13 1.502918
C9 H18 1.091790
C10 C11 1.326661
C12 H20 1.081564
C12 C13 1.328103
C13 H21 1.082630
C14 H23 1.090134
C14 H24 1.091119
C14 H22 1.087249
C15 H27 1.087169
C15 H25 1.090140
C15 H26 1.090746

Total SCF energy

Value Units
Total Energy -1452.76578837 Eh
Nuclear Repulsion 1331.51685806 Eh
Electronic Energy -2784.28264643 Eh
One Electron Energy -4643.98558611 Eh
Two Electron Energy 1859.70293968 Eh
Potential Energy -2901.32267165 Eh
Kinetic Energy 1448.55688328 Eh
Virial Ratio 2.00290558
Dispersion correction -0.012202087 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.09701 2.56254 -0.53447
y 13.12187 -12.19518 0.92669
z 8.98478 -9.00764 -0.02286
μ [Debye] 2.71977

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1452.76578837 Eh
Final Single Point Energy -1452.77799046
Nuclear Repulsion 1331.51685806 Eh
Dispersion correction -0.012202087 Eh

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