GENERAL INFO
| Title: | benchmark_PBE0_def2-TZVP_irc_point_64 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/325077 |
| 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 | 1.457939 |
| C1 | H2 | 1.095918 |
| C1 | H19 | 1.092817 |
| C1 | C3 | 1.635501 |
| C3 | H4 | 1.093991 |
| C3 | H16 | 1.093773 |
| C3 | C5 | 1.519610 |
| C5 | H21 | 1.090273 |
| C5 | C6 | 1.341571 |
| C6 | C7 | 1.496875 |
| C6 | H15 | 1.093639 |
| C7 | C10 | 1.562013 |
| C7 | H8 | 1.094884 |
| C7 | H9 | 1.095190 |
| C10 | C13 | 1.582295 |
| C10 | H12 | 1.093435 |
| C10 | H11 | 1.095754 |
| C13 | H17 | 1.091841 |
| C13 | H20 | 1.112476 |
| C13 | C14 | 1.453192 |
| C14 | H18 | 1.094789 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.04870182 | Eh |
| Nuclear Repulsion | 379.45671586 | Eh |
| Electronic Energy | -691.50541768 | Eh |
| One Electron Energy | -1159.97987398 | Eh |
| Two Electron Energy | 468.47445630 | Eh |
| Potential Energy | -622.20219656 | Eh |
| Kinetic Energy | 310.15349474 | Eh |
| Virial Ratio | 2.00611055 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.37113 | -0.97195 | -0.60082 |
| y | 1.98305 | -0.68419 | 1.29886 |
| z | 0.17024 | -0.29539 | -0.12515 |
| μ [Debye] | 3.65142 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.04870182 | Eh |
| Final Single Point Energy | -312.04870182 | |
| Nuclear Repulsion | 379.45671586 | Eh |
Report data
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