GENERAL INFO

Title: SP_sm0dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337576
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C14H11
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 1.403141
C1 C6 1.403049
C1 H25 1.085933
C2 C3 1.377109
C2 H7 1.083730
C3 H8 1.084922
C3 C4 1.431592
C4 C11 1.361318
C4 C5 1.431609
C5 C6 1.377100
C5 H9 1.084828
C6 H10 1.083792
C11 C24 1.294532
H12 C24 1.094856
C13 C15 1.398415
C13 C24 1.473435
C13 C14 1.401621
C14 H17 1.086710
C14 C16 1.387119
C15 H19 1.085890
C15 C18 1.391216
C16 H21 1.084510
C16 C20 1.396233
C18 H22 1.084321
C18 C20 1.392099
C20 H23 1.084688

Total SCF energy

Value Units
Total Energy -539.81555974763705 Eh
Nuclear Repulsion 722.67248259584892 Eh
Electronic Energy -1262.48806533121433 Eh
One Electron Energy -2145.45834606221342 Eh
Two Electron Energy 882.97028073099909 Eh
Potential Energy -1076.87705425205286 Eh
Kinetic Energy 537.06149450441580 Eh
Virial Ratio 2.00512802588047
Dispersion correction -0.007497591 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -539.81555975 Eh
Final Single Point Energy -539.82305734
Nuclear Repulsion 722.6724826 Eh
Dispersion correction -0.007497591 Eh

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