GENERAL INFO

Title: Heptenophos_CONF21_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383199
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 1.700744
P2 O5 1.589699
P2 O6 1.463450
P2 O4 1.585144
P2 O3 1.626888
O3 C10 1.348224
O4 C14 1.423380
O5 C15 1.425509
C7 C10 1.507533
C7 C9 1.536949
C7 H16 1.091166
C7 C8 1.570454
C8 C12 1.495699
C8 H17 1.092650
C8 C11 1.507289
C9 C13 1.501943
C9 H19 1.092923
C9 H18 1.090825
C10 C11 1.327372
C12 H20 1.081539
C12 C13 1.328258
C13 H21 1.082688
C14 H22 1.089871
C14 H24 1.087035
C14 H23 1.091232
C15 H27 1.086940
C15 H25 1.089964
C15 H26 1.090598

Total SCF energy

Value Units
Total Energy -1452.76531359 Eh
Nuclear Repulsion 1335.01713744 Eh
Electronic Energy -2787.78245103 Eh
One Electron Energy -4650.85020812 Eh
Two Electron Energy 1863.06775709 Eh
Potential Energy -2901.32145888 Eh
Kinetic Energy 1448.55614529 Eh
Virial Ratio 2.00290577
Dispersion correction -0.012407539 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.14822 1.54192 -0.60630
y 7.83494 -8.44031 -0.60537
z -4.67514 4.21583 -0.45931
μ [Debye] 2.47097

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1452.76531359 Eh
Final Single Point Energy -1452.77772113
Nuclear Repulsion 1335.01713744 Eh
Dispersion correction -0.012407539 Eh

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