GENERAL INFO

Title: SP_sm1dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337566
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C15H13
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 1.402820
C1 H24 1.085906
C1 C6 1.402858
C2 C3 1.377370
C2 H7 1.083706
C3 C4 1.431162
C3 H8 1.084867
C4 C11 1.362245
C4 C5 1.431109
C5 H9 1.084810
C5 C6 1.377410
C6 H10 1.083761
C11 C23 1.295148
H12 C23 1.095100
C13 C23 1.469912
C13 C15 1.397758
C13 C14 1.402266
C14 C16 1.384233
C14 H17 1.086952
C15 H19 1.086050
C15 C18 1.389691
C16 C20 1.403537
C16 H21 1.085924
C18 H22 1.085522
C18 C20 1.397340
C20 C25 1.504027
C25 H26 1.095226
C25 H27 1.091855
C25 H28 1.093046

Total SCF energy

Value Units
Total Energy -579.13920545618760 Eh
Nuclear Repulsion 814.55934818112473 Eh
Electronic Energy -1393.69857828410750 Eh
One Electron Energy -2380.61479859863493 Eh
Two Electron Energy 986.91622031452744 Eh
Potential Energy -1155.29133339243208 Eh
Kinetic Energy 576.15212793624460 Eh
Virial Ratio 2.00518452918093
Dispersion correction -0.008709904 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -579.13920546 Eh
Final Single Point Energy -579.14791536
Nuclear Repulsion 814.55934818 Eh
Dispersion correction -0.008709904 Eh

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