GENERAL INFO
| Title: | benchmark_B3LYP_def2-TZVP_irc_point_68 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/326132 |
| 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 | 1.471703 |
| C1 | H2 | 1.096372 |
| C1 | H19 | 1.093869 |
| C1 | C3 | 1.603620 |
| C3 | H4 | 1.093996 |
| C3 | H16 | 1.094432 |
| C3 | C5 | 1.523299 |
| C5 | H21 | 1.090671 |
| C5 | C6 | 1.344939 |
| C6 | C7 | 1.495229 |
| C6 | H15 | 1.092970 |
| C7 | C10 | 1.562641 |
| C7 | H8 | 1.094851 |
| C7 | H9 | 1.095368 |
| C10 | C13 | 1.582088 |
| C10 | H12 | 1.093551 |
| C10 | H11 | 1.095848 |
| C13 | H17 | 1.092106 |
| C13 | H20 | 1.111134 |
| C13 | C14 | 1.453220 |
| C14 | H18 | 1.094801 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.22623901 | Eh |
| Nuclear Repulsion | 379.76855867 | Eh |
| Electronic Energy | -691.99479768 | Eh |
| One Electron Energy | -1160.61085200 | Eh |
| Two Electron Energy | 468.61605432 | Eh |
| Potential Energy | -622.74795279 | Eh |
| Kinetic Energy | 310.52171377 | Eh |
| Virial Ratio | 2.00548923 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.41657 | -0.92129 | -0.50472 |
| y | 1.97624 | -0.79315 | 1.18309 |
| z | 0.15445 | -0.27684 | -0.12239 |
| μ [Debye] | 3.28416 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.22623901 | Eh |
| Final Single Point Energy | -312.22623901 | |
| Nuclear Repulsion | 379.76855867 | Eh |
Report data
This HTML file
