GENERAL INFO

Title: SP_TSAB8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484623
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C16H13
Calculation type: Single point
Method: DFT ( wb97x-d3bj )

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 1.398196
C1 C27 1.432680
C1 C6 1.401537
C2 H7 1.082592
C2 C3 1.381118
C3 H8 1.085121
C3 C4 1.399206
C4 C11 1.459019
C4 C5 1.400317
C5 H9 1.083979
C5 C6 1.379062
C6 H10 1.082687
C11 H13 1.306934
C11 H12 1.087806
C11 C26 1.404831
H13 C26 1.327429
H14 C26 1.087880
C15 C26 1.457652
C15 C16 1.399327
C15 C17 1.400408
C16 C18 1.384432
C16 H19 1.085221
C17 C20 1.382285
C17 H21 1.084027
C18 H23 1.083137
C18 C22 1.389921
C20 H24 1.083242
C20 C22 1.393269
C22 H25 1.084008
C27 C28 1.198104
C28 H29 1.067384

Total SCF energy

Value Units
Total Energy -617.61076230899960 Eh
Nuclear Repulsion 884.93608692501277 Eh
Electronic Energy -1502.54684501089810 Eh
One Electron Energy -2570.47429419956779 Eh
Two Electron Energy 1067.92744918866970 Eh
Potential Energy -1232.44633702190640 Eh
Kinetic Energy 614.83557471290692 Eh
Virial Ratio 2.00451370693277

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 0.203215370 -0.160849499 0.042365871
y 7.292055148 -6.007621403 1.284433745
z -0.934260690 0.555468084 -0.378792606
μ [Debye] 3.405486457

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -617.61076231 Eh
Dispersion correction -0.06617537 Eh
Final Single Point Energy -617.67693768 Eh
Nuclear Repulsion 884.93608693 Eh

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