GENERAL INFO

Title: SP_sm10dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337575
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 C6 1.402924
C1 H24 1.085884
C1 C2 1.402967
C2 H7 1.083752
C2 C3 1.377169
C3 C4 1.431224
C3 H8 1.084886
C4 C11 1.361831
C4 C5 1.431312
C5 C6 1.377265
C5 H9 1.084862
C6 H10 1.083786
C11 C23 1.294475
H12 C23 1.094888
C13 C23 1.473300
C13 C15 1.396529
C13 C14 1.401408
C14 C16 1.385525
C14 H17 1.086420
C15 H19 1.087354
C15 C18 1.397954
C16 H21 1.084586
C16 C20 1.396112
C18 C20 1.396054
C18 C25 1.506402
C20 H22 1.085845
C25 H26 1.093986
C25 H27 1.094218
C25 H28 1.091669

Total SCF energy

Value Units
Total Energy -579.13824419990135 Eh
Nuclear Repulsion 815.98472590731865 Eh
Electronic Energy -1395.12299687923291 Eh
One Electron Energy -2383.42160477924699 Eh
Two Electron Energy 988.29860790001408 Eh
Potential Energy -1155.28923572552890 Eh
Kinetic Energy 576.15099152562755 Eh
Virial Ratio 2.00518484341468
Dispersion correction -0.008748591 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -579.1382442 Eh
Final Single Point Energy -579.14699279
Nuclear Repulsion 815.98472591 Eh
Dispersion correction -0.008748591 Eh

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