GENERAL INFO

Title: SP_A10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484553
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 C6 1.386854
C1 H26 1.085135
C1 C2 1.398345
C2 C27 1.505547
C2 C3 1.388440
C3 H7 1.086156
C3 C4 1.396265
C4 C10 1.538505
C4 C5 1.391290
C5 H8 1.084833
C5 C6 1.387933
C6 H9 1.083638
C10 H12 1.089490
C10 C25 1.462126
C10 H11 1.086249
H13 C25 1.088192
C14 C15 1.417770
C14 C25 1.398852
C14 C16 1.418606
C15 C17 1.376813
C15 H18 1.084721
C16 H20 1.082575
C16 C19 1.373701
C17 H22 1.082780
C17 C21 1.394399
C19 H23 1.082944
C19 C21 1.399631
C21 H24 1.084855
C27 H28 1.090580
C27 H29 1.092031
C27 H30 1.092733

Total SCF energy

Value Units
Total Energy -580.79086629016069 Eh
Nuclear Repulsion 879.06583981742290 Eh
Electronic Energy -1459.85670660612618 Eh
One Electron Energy -2510.08569419485138 Eh
Two Electron Energy 1050.22898758872520 Eh
Potential Energy -1158.90327026176942 Eh
Kinetic Energy 578.11240397160873 Eh
Virial Ratio 2.00463311684743

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 1.499304284 -0.978164955 0.521139329
y -6.057533973 7.706677542 1.649143569
z -0.163055590 0.371533080 0.208477490
μ [Debye] 4.427928534

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -580.79086629 Eh
Dispersion correction -0.06803518 Eh
Final Single Point Energy -580.85890147 Eh
Nuclear Repulsion 879.06583982 Eh

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