GENERAL INFO

Title: Alizarin_neutral_opt+freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286261
Program: Orca 5.0.3 - RELEASE
Author: Berraud-Pache, Romain
Formula: C14H8O4
Calculation type: Geometry optimization Minimum
Method: DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 C6 1.344450
O1 H20 0.961731
O2 C5 1.322477
O2 H22 0.994086
O3 C12 1.233678
O4 C9 1.215304
C5 C6 1.413068
C5 C11 1.402334
C6 C7 1.381120
C7 C8 1.389433
C7 H19 1.086228
C8 C10 1.378842
C8 H21 1.082270
C9 C15 1.485276
C9 C10 1.474795
C10 C11 1.410535
C11 C12 1.457455
C12 C14 1.475547
C13 C14 1.391341
C13 C17 1.382731
C13 H23 1.082807
C14 C15 1.397394
C15 C16 1.389388
C16 C18 1.383425
C16 H26 1.083017
C17 C18 1.390918
C17 H24 1.083628
C18 H25 1.083767

Total SCF energy

Value Units
Total Energy -838.48395279 Eh
Nuclear Repulsion 1231.09485574 Eh
Electronic Energy -2069.57880853 Eh
One Electron Energy -3586.88172487 Eh
Two Electron Energy 1517.30291634 Eh
Potential Energy -1674.14724521 Eh
Kinetic Energy 835.66329242 Eh
Virial Ratio 2.00337536
Dispersion correction -0.032221233 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.85098 2.96635 0.11536
y 2.72795 -2.38072 0.34723
z -0.01426 0.01219 -0.00207
μ [Debye] 0.93004

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -838.48395279 Eh
Nuclear Repulsion 1231.09485574 Eh
Zero point vibrational energy 0.19041456 Eh
Dispersion correction -0.032221233 Eh

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