GENERAL INFO

Title: /Testing_functionals_for_UV 1_M06_Closed_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321392
Program: Orca 5.0.3 - RELEASE
Author: Dietrich, Fabian
Formula: C18H12O3
Calculation type: Geometry optimization
Method:

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 C6 1.345740
C1 H22 1.082468
C1 C2 1.442759
C2 H23 1.082185
C2 C3 1.334275
C3 C4 1.491015
C3 H24 1.083777
C4 C5 1.515000
C4 C15 1.546885
C4 H25 1.107978
C5 C7 1.354449
C5 C6 1.432062
C6 H26 1.083603
C7 H27 1.082516
C7 C8 1.420140
C8 C11 1.343923
C8 C9 1.481056
C9 O13 1.186024
C9 O10 1.371169
O10 C12 1.395745
C11 C12 1.467028
C11 C15 1.488874
C12 O14 1.185593
C15 C16 1.508893
C15 H28 1.102765
C16 C21 1.386893
C16 C17 1.389732
C17 C18 1.382308
C17 H29 1.084912
C18 C19 1.385135
C18 H30 1.082348
C19 C20 1.383136
C19 H31 1.082185
C20 H32 1.082295
C20 C21 1.384861
C21 H33 1.084530

Total SCF energy

Value Units
Total Energy -918.48039119 Eh
Nuclear Repulsion 1559.77290801 Eh
Electronic Energy -2478.25329920 Eh
One Electron Energy -4345.27806500 Eh
Two Electron Energy 1867.02476580 Eh
Potential Energy -1832.15597714 Eh
Kinetic Energy 913.67558595 Eh
Virial Ratio 2.00525877
Dispersion correction -0.006387703 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.30898 10.98481 -2.32416
y -11.06692 10.22269 -0.84423
z 5.47577 -4.66178 0.81399
μ [Debye] 6.61700

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -918.48039119 Eh
Nuclear Repulsion 1559.77290801 Eh
Dispersion correction -0.006387703 Eh

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