GENERAL INFO

Title: SP_ts8dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337540
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C16H11
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 C6 1.406055
C1 C25 1.427649
C1 C2 1.405903
C2 C3 1.383035
C2 H7 1.083689
C3 C4 1.405122
C3 H8 1.084644
C4 C5 1.404997
C4 C11 1.429929
C5 C6 1.383144
C5 H9 1.084710
C6 H10 1.083731
C11 C24 1.242715
C11 H12 1.284160
H12 C24 1.302886
C13 C14 1.405097
C13 C24 1.429160
C13 C15 1.405318
C14 H17 1.084794
C14 C16 1.387037
C15 H19 1.084804
C15 C18 1.386844
C16 H21 1.083987
C16 C20 1.395755
C18 C20 1.395867
C18 H22 1.084083
C20 H23 1.084912
C25 C26 1.206927
C26 H27 1.068516

Total SCF energy

Value Units
Total Energy -615.93428032583915 Eh
Nuclear Repulsion 842.15849540984414 Eh
Electronic Energy -1458.09280215824151 Eh
One Electron Energy -2484.14688005137350 Eh
Two Electron Energy 1026.05407789313199 Eh
Potential Energy -1228.72880399661403 Eh
Kinetic Energy 612.79452367077488 Eh
Virial Ratio 2.00512366957240
Dispersion correction -0.008129064 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -615.93428033 Eh
Final Single Point Energy -615.94240939
Nuclear Repulsion 842.15849541 Eh
Dispersion correction -0.008129064 Eh

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