GENERAL INFO

Title: mecoprop_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377745
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H11ClO3
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 C13 1.730280
O2 C5 1.397768
O2 C6 1.353845
O3 C14 1.336879
O3 H25 0.966766
O4 C14 1.194393
C5 C9 1.521889
C5 C14 1.524100
C5 H15 1.097431
C6 C8 1.387765
C6 C7 1.400764
C7 C10 1.384563
C7 C11 1.498401
C8 C12 1.388969
C8 H19 1.081723
C9 H16 1.089450
C9 H18 1.088739
C9 H17 1.088954
C10 H20 1.082257
C10 C13 1.387933
C11 H21 1.090406
C11 H23 1.088694
C11 H22 1.090798
C12 H24 1.080889
C12 C13 1.378851

Total SCF energy

Value Units
Total Energy -1073.65146396 Eh
Nuclear Repulsion 982.14809010 Eh
Electronic Energy -2055.79955406 Eh
One Electron Energy -3420.93620349 Eh
Two Electron Energy 1365.13664943 Eh
Potential Energy -2144.07514556 Eh
Kinetic Energy 1070.42368160 Eh
Virial Ratio 2.00301543
Dispersion correction -0.010470978 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.86638 -16.50395 1.36244
y 8.51155 -8.64703 -0.13548
z -2.05186 1.46479 -0.58707
μ [Debye] 3.78655

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1073.65146396 Eh
Final Single Point Energy -1073.66193494
Nuclear Repulsion 982.1480901 Eh
Dispersion correction -0.010470978 Eh

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