GENERAL INFO
| Title: | benchmark_B3LYP_cc-pVTZ_irc_point_15 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327373 |
| 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 | 1.501239 |
| C1 | H2 | 1.094122 |
| C1 | H19 | 1.091234 |
| C1 | C3 | 1.639864 |
| C3 | H4 | 1.091449 |
| C3 | H16 | 1.094388 |
| C3 | C5 | 1.522477 |
| C5 | H17 | 1.438226 |
| C5 | H21 | 1.092516 |
| C5 | C6 | 1.375432 |
| C6 | C7 | 1.507554 |
| C6 | H15 | 1.094252 |
| C7 | C10 | 1.624113 |
| C7 | H8 | 1.094332 |
| C7 | H9 | 1.091514 |
| C10 | C13 | 1.530364 |
| C10 | H12 | 1.091465 |
| C10 | H11 | 1.094738 |
| C13 | H17 | 1.355913 |
| C13 | H20 | 1.093420 |
| C13 | C14 | 1.381902 |
| C14 | H18 | 1.094008 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.18267698 | Eh |
| Nuclear Repulsion | 382.64978840 | Eh |
| Electronic Energy | -694.83246538 | Eh |
| One Electron Energy | -1165.86051978 | Eh |
| Two Electron Energy | 471.02805440 | Eh |
| Potential Energy | -622.12620134 | Eh |
| Kinetic Energy | 309.94352436 | Eh |
| Virial Ratio | 2.00722439 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00994 | -0.03612 | -0.04606 |
| y | 0.05284 | 0.01674 | 0.06958 |
| z | -0.01901 | -0.00184 | -0.02085 |
| μ [Debye] | 0.21861 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.18267698 | Eh |
| Final Single Point Energy | -312.18267698 | |
| Nuclear Repulsion | 382.6497884 | Eh |
Report data
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