GENERAL INFO

Title: Heptenophos_CONF40_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383189
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 1.700520
P2 O6 1.463537
P2 O3 1.614542
P2 O4 1.592568
P2 O5 1.595878
O3 C10 1.349649
O4 C14 1.424151
O5 C15 1.425669
C7 C10 1.500633
C7 C8 1.569266
C7 H16 1.090567
C7 C9 1.534765
C8 C12 1.496666
C8 H17 1.092032
C8 C11 1.509525
C9 C13 1.503307
C9 H18 1.093445
C9 H19 1.093182
C10 C11 1.327644
C12 C13 1.328427
C12 H20 1.081596
C13 H21 1.082645
C14 H24 1.087102
C14 H22 1.090423
C14 H23 1.090835
C15 H26 1.090465
C15 H27 1.086819
C15 H25 1.089721

Total SCF energy

Value Units
Total Energy -1452.76414911 Eh
Nuclear Repulsion 1342.92043346 Eh
Electronic Energy -2795.68458257 Eh
One Electron Energy -4666.69995116 Eh
Two Electron Energy 1871.01536860 Eh
Potential Energy -2901.32923848 Eh
Kinetic Energy 1448.56508937 Eh
Virial Ratio 2.00289877
Dispersion correction -0.012351734 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.15558 -1.78814 0.36743
y -5.56513 4.48719 -1.07794
z -7.16993 7.43829 0.26836
μ [Debye] 2.97399

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1452.76414911 Eh
Final Single Point Energy -1452.77650084
Nuclear Repulsion 1342.92043346 Eh
Dispersion correction -0.012351734 Eh

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