GENERAL INFO
| Title: | benchmark_B3LYP_def2-TZVP_irc_point_46 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/325782 |
| 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 | 1.415324 |
| C1 | H2 | 1.092621 |
| C1 | H19 | 1.089056 |
| C1 | C3 | 1.763891 |
| C3 | H4 | 1.092014 |
| C3 | H16 | 1.090413 |
| C3 | C5 | 1.485441 |
| C5 | H21 | 1.089434 |
| C5 | C6 | 1.348921 |
| C6 | C7 | 1.504825 |
| C6 | H15 | 1.094672 |
| C7 | C10 | 1.575279 |
| C7 | H8 | 1.095365 |
| C7 | H9 | 1.093260 |
| C10 | C13 | 1.559518 |
| C10 | H12 | 1.093173 |
| C10 | H11 | 1.095525 |
| C13 | H17 | 1.094032 |
| C13 | H20 | 1.110557 |
| C13 | C14 | 1.469913 |
| C14 | H18 | 1.093519 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.21092115 | Eh |
| Nuclear Repulsion | 379.43143681 | Eh |
| Electronic Energy | -691.64235796 | Eh |
| One Electron Energy | -1159.94418586 | Eh |
| Two Electron Energy | 468.30182789 | Eh |
| Potential Energy | -622.74423383 | Eh |
| Kinetic Energy | 310.53331268 | Eh |
| Virial Ratio | 2.00540235 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.17293 | -1.02951 | -0.85658 |
| y | 1.64566 | -0.55333 | 1.09233 |
| z | 0.38114 | -0.49626 | -0.11513 |
| μ [Debye] | 3.54048 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.21092115 | Eh |
| Final Single Point Energy | -312.21092115 | |
| Nuclear Repulsion | 379.43143681 | Eh |
Report data
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