GENERAL INFO
| Title: | benchmark_PBE0_def2-TZVP_irc_point_65 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/326753 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ahmed, Yusef |
| Formula: | C8H13 |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C14 | 1.461746 |
| C1 | H2 | 1.096102 |
| C1 | H19 | 1.093111 |
| C1 | C3 | 1.626047 |
| C3 | H4 | 1.094017 |
| C3 | H16 | 1.093981 |
| C3 | C5 | 1.521034 |
| C5 | H21 | 1.090382 |
| C5 | C6 | 1.342384 |
| C6 | C7 | 1.496398 |
| C6 | H15 | 1.093473 |
| C7 | C10 | 1.562202 |
| C7 | H8 | 1.094867 |
| C7 | H9 | 1.095261 |
| C10 | C13 | 1.582447 |
| C10 | H12 | 1.093463 |
| C10 | H11 | 1.095769 |
| C13 | H17 | 1.091894 |
| C13 | H20 | 1.112141 |
| C13 | C14 | 1.452944 |
| C14 | H18 | 1.094794 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.04945561 | Eh |
| Nuclear Repulsion | 379.53203776 | Eh |
| Electronic Energy | -691.58149337 | Eh |
| One Electron Energy | -1160.12844354 | Eh |
| Two Electron Energy | 468.54695016 | Eh |
| Potential Energy | -622.20337227 | Eh |
| Kinetic Energy | 310.15391666 | Eh |
| Virial Ratio | 2.00611161 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.38323 | -0.95878 | -0.57554 |
| y | 1.98252 | -0.70355 | 1.27896 |
| z | 0.16522 | -0.28967 | -0.12445 |
| μ [Debye] | 3.57887 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.04945561 | Eh |
| Final Single Point Energy | -312.04945561 | |
| Nuclear Repulsion | 379.53203776 | Eh |
Report data
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