GENERAL INFO
| Title: | benchmark_B3LYP-D3BJ_cc-pVTZ_irc_point_30 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/324693 |
| 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 | 1.449771 |
| C1 | H2 | 1.093500 |
| C1 | H19 | 1.090264 |
| C1 | C3 | 1.705307 |
| C3 | H4 | 1.092487 |
| C3 | H16 | 1.091522 |
| C3 | C5 | 1.496880 |
| C5 | H21 | 1.091854 |
| C5 | C6 | 1.364408 |
| C6 | C7 | 1.505547 |
| C6 | H15 | 1.094496 |
| C7 | C10 | 1.606271 |
| C7 | H8 | 1.095493 |
| C7 | H9 | 1.092436 |
| C10 | C13 | 1.543796 |
| C10 | H12 | 1.092129 |
| C10 | H11 | 1.095074 |
| C13 | H17 | 1.132734 |
| C13 | H20 | 1.100403 |
| C13 | C14 | 1.437370 |
| C14 | H18 | 1.093971 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.18546635 | Eh |
| Nuclear Repulsion | 380.82114330 | Eh |
| Electronic Energy | -693.00660965 | Eh |
| One Electron Energy | -1162.52027589 | Eh |
| Two Electron Energy | 469.51366624 | Eh |
| Potential Energy | -622.14543704 | Eh |
| Kinetic Energy | 309.95997068 | Eh |
| Virial Ratio | 2.00717995 | |
| Dispersion correction | -0.037161920 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.06172 | -0.66455 | -0.60283 |
| y | 0.75891 | -0.04248 | 0.71643 |
| z | 0.36535 | -0.40012 | -0.03477 |
| μ [Debye] | 2.38155 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.18546635 | Eh |
| Final Single Point Energy | -312.22262827 | |
| Nuclear Repulsion | 380.8211433 | Eh |
| Dispersion correction | -0.037161920 | Eh |
Report data
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