GENERAL INFO

Title: SP_B10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484577
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 C2 1.402086
C1 H26 1.086269
C1 C6 1.397650
C2 C27 1.504737
C2 C3 1.378847
C3 H7 1.085468
C3 C4 1.421140
C4 C10 1.393323
C4 C5 1.418323
C5 H8 1.082233
C5 C6 1.373401
C6 H9 1.083013
C10 H11 1.088549
C10 C25 1.465977
H12 C25 1.090370
H13 C25 1.086661
C14 C16 1.393935
C14 C25 1.535870
C14 C15 1.393150
C15 H18 1.085333
C15 C17 1.386946
C16 C19 1.386531
C16 H20 1.085308
C17 H22 1.083578
C17 C21 1.389929
C19 H23 1.083596
C19 C21 1.390831
C21 H24 1.083802
C27 H29 1.092153
C27 H28 1.089991
C27 H30 1.092194

Total SCF energy

Value Units
Total Energy -580.79233427340500 Eh
Nuclear Repulsion 876.62599179921529 Eh
Electronic Energy -1457.41833073492285 Eh
One Electron Energy -2505.11032002517049 Eh
Two Electron Energy 1047.69198929024765 Eh
Potential Energy -1158.90899637872644 Eh
Kinetic Energy 578.11666210532155 Eh
Virial Ratio 2.00462825644627

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 0.235140802 0.194078712 0.429219514
y -4.239258535 2.969531467 -1.269727068
z 2.686652626 -2.842357861 -0.155705235
μ [Debye] 3.429713832

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -580.79233427 Eh
Dispersion correction -0.0678129 Eh
Final Single Point Energy -580.86014717 Eh
Nuclear Repulsion 876.6259918 Eh

Report data Creative Commons License
This HTML file Creative Commons License