GENERAL INFO

Title: Heptenophos_CONF22_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383198
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 1.702153
P2 O6 1.463802
P2 O5 1.589522
P2 O4 1.582795
P2 O3 1.629865
O3 C10 1.349918
O4 C14 1.423431
O5 C15 1.425046
C7 C10 1.504350
C7 C9 1.534989
C7 C8 1.569663
C7 H16 1.090185
C8 C11 1.509007
C8 H17 1.092566
C8 C12 1.496496
C9 C13 1.502143
C9 H19 1.092359
C9 H18 1.091847
C10 C11 1.326935
C12 C13 1.328457
C12 H20 1.081615
C13 H21 1.082787
C14 H22 1.089758
C14 H24 1.086844
C14 H23 1.090772
C15 H26 1.090778
C15 H27 1.087240
C15 H25 1.089915

Total SCF energy

Value Units
Total Energy -1452.76643432 Eh
Nuclear Repulsion 1333.77085793 Eh
Electronic Energy -2786.53729225 Eh
One Electron Energy -4648.44880832 Eh
Two Electron Energy 1861.91151607 Eh
Potential Energy -2901.32846193 Eh
Kinetic Energy 1448.56202761 Eh
Virial Ratio 2.00290247
Dispersion correction -0.012239545 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.30745 1.72687 -0.58058
y 8.01942 -8.19351 -0.17409
z -4.16026 4.67380 0.51355
μ [Debye] 2.01927

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1452.76643432 Eh
Final Single Point Energy -1452.77867386
Nuclear Repulsion 1333.77085793 Eh
Dispersion correction -0.012239545 Eh

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