GENERAL INFO
| Title: | benchmark_B3LYP-D3BJ_def2-TZVP_irc_point_24 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327147 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ahmed, Yusef |
| Formula: | C8H13 |
| Calculation type: | Single point |
| Method: | DFT ( b3lyp ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C14 | 1.469335 |
| C1 | H2 | 1.093740 |
| C1 | H19 | 1.090634 |
| C1 | C3 | 1.679549 |
| C3 | H4 | 1.092177 |
| C3 | H16 | 1.092633 |
| C3 | C5 | 1.506946 |
| C5 | H21 | 1.092192 |
| C5 | C6 | 1.369875 |
| C6 | C7 | 1.505157 |
| C6 | H15 | 1.094580 |
| C7 | C10 | 1.614227 |
| C7 | H8 | 1.095117 |
| C7 | H9 | 1.092040 |
| C10 | C13 | 1.539831 |
| C10 | H12 | 1.091690 |
| C10 | H11 | 1.095007 |
| C13 | H17 | 1.187802 |
| C13 | H20 | 1.096647 |
| C13 | C14 | 1.415492 |
| C14 | H18 | 1.094409 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.18382349 | Eh |
| Nuclear Repulsion | 381.52874039 | Eh |
| Electronic Energy | -693.71256388 | Eh |
| One Electron Energy | -1163.84455431 | Eh |
| Two Electron Energy | 470.13199043 | Eh |
| Potential Energy | -622.67625144 | Eh |
| Kinetic Energy | 310.49242795 | Eh |
| Virial Ratio | 2.00544746 | |
| Dispersion correction | -0.037303646 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.02443 | -0.40043 | -0.37600 |
| y | 0.43529 | 0.04898 | 0.48428 |
| z | 0.24434 | -0.27113 | -0.02679 |
| μ [Debye] | 1.55988 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.18382349 | Eh |
| Final Single Point Energy | -312.22112714 | |
| Nuclear Repulsion | 381.52874039 | Eh |
| Dispersion correction | -0.037303646 | Eh |
Report data
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