GENERAL INFO

Title: SP_TSAB10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484602
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C15H15
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 H26 1.085303
C1 C6 1.389532
C1 C2 1.396786
C2 C27 1.505342
C2 C3 1.387476
C3 H7 1.086087
C3 C4 1.399930
C4 C10 1.460658
C4 C5 1.396727
C5 H8 1.083850
C5 C6 1.384153
C6 H9 1.083399
C10 H11 1.087811
C10 H12 1.307676
C10 C25 1.403987
H12 C25 1.325570
H13 C25 1.087881
C14 C25 1.458436
C14 C15 1.399063
C14 C16 1.400222
C15 C17 1.384564
C15 H18 1.085209
C16 C19 1.382367
C16 H20 1.084020
C17 H22 1.083147
C17 C21 1.389873
C19 H23 1.083250
C19 C21 1.393169
C21 H24 1.084001
C27 H29 1.092269
C27 H30 1.092271
C27 H28 1.090376

Total SCF energy

Value Units
Total Energy -580.76947246758709 Eh
Nuclear Repulsion 846.42582804959341 Eh
Electronic Energy -1427.19529833892648 Eh
One Electron Energy -2444.72432229122751 Eh
Two Electron Energy 1017.52902395230092 Eh
Potential Energy -1158.85897348240974 Eh
Kinetic Energy 578.08950101482264 Eh
Virial Ratio 2.00463591095853

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 2.495884350 -2.530298615 -0.034414265
y -5.644064105 6.119232115 0.475168011
z -1.494813156 1.145584718 -0.349228437
μ [Debye] 1.501446514

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -580.76947247 Eh
Dispersion correction -0.06517205 Eh
Final Single Point Energy -580.83464452 Eh
Nuclear Repulsion 846.42582805 Eh

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