GENERAL INFO
| Title: | benchmark_B3LYP_def2-TZVP_irc_point_6 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/324963 |
| 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 | 1.516601 |
| C1 | H2 | 1.094438 |
| C1 | H19 | 1.091490 |
| C1 | C3 | 1.626306 |
| C3 | C5 | 1.521063 |
| C3 | H16 | 1.094585 |
| C3 | H4 | 1.091470 |
| C5 | H21 | 1.093021 |
| C5 | C6 | 1.374373 |
| C6 | C7 | 1.517112 |
| C6 | H15 | 1.093484 |
| C7 | C10 | 1.625284 |
| C7 | H8 | 1.094447 |
| C7 | H9 | 1.091504 |
| C10 | H12 | 1.091485 |
| C10 | H11 | 1.094596 |
| C10 | C13 | 1.521571 |
| C13 | H20 | 1.093251 |
| C13 | C14 | 1.374551 |
| C14 | H18 | 1.093424 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.18757078 | Eh |
| Nuclear Repulsion | 382.90014986 | Eh |
| Electronic Energy | -695.08772064 | Eh |
| One Electron Energy | -1166.33594564 | Eh |
| Two Electron Energy | 471.24822500 | Eh |
| Potential Energy | -622.68945010 | Eh |
| Kinetic Energy | 310.50187932 | Eh |
| Virial Ratio | 2.00542893 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00155 | -0.00164 | -0.00319 |
| y | 0.00126 | 0.00177 | 0.00303 |
| z | -0.04718 | 0.03875 | -0.00843 |
| μ [Debye] | 0.02418 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.18757078 | Eh |
| Final Single Point Energy | -312.18757078 | |
| Nuclear Repulsion | 382.90014986 | Eh |
Report data
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