GENERAL INFO

Title: Heptenophos_CONF17_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383202
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 1.700375
P2 O4 1.586083
P2 O6 1.463719
P2 O5 1.590229
P2 O3 1.628111
O3 C10 1.349366
O4 C14 1.423202
O5 C15 1.426484
C7 C10 1.508564
C7 C9 1.538182
C7 C8 1.569812
C7 H16 1.091525
C8 H17 1.092914
C8 C11 1.507017
C8 C12 1.494959
C9 C13 1.502088
C9 H19 1.092981
C9 H18 1.090844
C10 C11 1.327707
C12 C13 1.328155
C12 H20 1.081567
C13 H21 1.082663
C14 H23 1.091457
C14 H24 1.087007
C14 H22 1.089837
C15 H27 1.090281
C15 H26 1.086957
C15 H25 1.090774

Total SCF energy

Value Units
Total Energy -1452.76479614 Eh
Nuclear Repulsion 1335.96591711 Eh
Electronic Energy -2788.73071325 Eh
One Electron Energy -4652.72794577 Eh
Two Electron Energy 1863.99723252 Eh
Potential Energy -2901.30729331 Eh
Kinetic Energy 1448.54249718 Eh
Virial Ratio 2.00291486
Dispersion correction -0.012459178 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.62970 1.98921 -0.64050
y 4.43301 -5.31318 -0.88017
z -8.82485 8.37593 -0.44893
μ [Debye] 2.99293

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1452.76479614 Eh
Final Single Point Energy -1452.77725531
Nuclear Repulsion 1335.96591711 Eh
Dispersion correction -0.012459178 Eh

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