GENERAL INFO
| Title: | benchmark_B3LYP_def2-TZVP_irc_point_2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327024 |
| 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 | 1.520465 |
| C1 | H2 | 1.094635 |
| C1 | H19 | 1.091620 |
| C1 | C3 | 1.623513 |
| C3 | C5 | 1.519121 |
| C3 | H16 | 1.094487 |
| C3 | H4 | 1.091536 |
| C5 | H21 | 1.091339 |
| C5 | C6 | 1.374519 |
| C6 | C7 | 1.519154 |
| C6 | H15 | 1.092910 |
| C7 | C10 | 1.626122 |
| C7 | H8 | 1.094554 |
| C7 | H9 | 1.091372 |
| C10 | H12 | 1.091427 |
| C10 | H11 | 1.094352 |
| C10 | C13 | 1.518355 |
| C13 | H20 | 1.097888 |
| C13 | C14 | 1.373127 |
| C14 | H18 | 1.093580 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.18765781 | Eh |
| Nuclear Repulsion | 382.95291103 | Eh |
| Electronic Energy | -695.14056884 | Eh |
| One Electron Energy | -1166.43819309 | Eh |
| Two Electron Energy | 471.29762425 | Eh |
| Potential Energy | -622.68984790 | Eh |
| Kinetic Energy | 310.50219009 | Eh |
| Virial Ratio | 2.00542820 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00306 | 0.00499 | 0.00193 |
| y | -0.01228 | 0.00371 | -0.00858 |
| z | 0.01732 | -0.01659 | 0.00073 |
| μ [Debye] | 0.02243 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.18765781 | Eh |
| Final Single Point Energy | -312.18765781 | |
| Nuclear Repulsion | 382.95291103 | Eh |
Report data
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