GENERAL INFO

Title: SP_sm6dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337561
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C15H13O
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 1

Bond distances

Atom1 Atom2 Distance
C1 C2 1.402603
C1 H24 1.085839
C1 C6 1.402626
C2 C3 1.377637
C2 H7 1.083739
C3 C4 1.430792
C3 H8 1.084856
C4 C11 1.363330
C4 C5 1.430784
C5 H9 1.084832
C5 C6 1.377695
C6 H10 1.083780
C11 C23 1.296671
H12 C23 1.095694
C13 C23 1.464050
C13 C15 1.404992
C13 C14 1.399491
C14 C16 1.385991
C14 H17 1.086983
C15 H19 1.085971
C15 C18 1.379855
C16 H21 1.082656
C16 C20 1.404398
C18 C20 1.404028
C18 H22 1.083939
C20 O25 1.338009
O25 C26 1.421846
C26 H27 1.088258
C26 H28 1.095068
C26 H29 1.095049

Total SCF energy

Value Units
Total Energy -654.35907327880273 Eh
Nuclear Repulsion 917.43120327290762 Eh
Electronic Energy -1571.79029457278762 Eh
One Electron Energy -2688.60482500660555 Eh
Two Electron Energy 1116.81453043381794 Eh
Potential Energy -1305.47126851585881 Eh
Kinetic Energy 651.11219523705620 Eh
Virial Ratio 2.00498666445737
Dispersion correction -0.009211378 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -654.35907328 Eh
Final Single Point Energy -654.36828466
Nuclear Repulsion 917.43120327 Eh
Dispersion correction -0.009211378 Eh

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