GENERAL INFO
| Title: | benchmark_B3LYP_def2-TZVP_irc_point_7 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/324880 |
| 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 | 1.515524 |
| C1 | H2 | 1.094401 |
| C1 | H19 | 1.091483 |
| C1 | C3 | 1.626851 |
| C3 | C5 | 1.521671 |
| C3 | H16 | 1.094597 |
| C3 | H4 | 1.091462 |
| C5 | H21 | 1.093025 |
| C5 | C6 | 1.374553 |
| C6 | C7 | 1.516278 |
| C6 | H15 | 1.093582 |
| C7 | C10 | 1.625266 |
| C7 | H8 | 1.094411 |
| C7 | H9 | 1.091500 |
| C10 | H12 | 1.091490 |
| C10 | H11 | 1.094621 |
| C10 | C13 | 1.522425 |
| C13 | H17 | 1.443843 |
| C13 | H20 | 1.092939 |
| C13 | C14 | 1.374724 |
| C14 | H18 | 1.093468 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.18747915 | Eh |
| Nuclear Repulsion | 382.88822139 | Eh |
| Electronic Energy | -695.07570054 | Eh |
| One Electron Energy | -1166.31398647 | Eh |
| Two Electron Energy | 471.23828593 | Eh |
| Potential Energy | -622.68936531 | Eh |
| Kinetic Energy | 310.50188616 | Eh |
| Virial Ratio | 2.00542861 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00210 | -0.00207 | -0.00417 |
| y | 0.00156 | -0.00004 | 0.00152 |
| z | -0.05811 | 0.04769 | -0.01042 |
| μ [Debye] | 0.02878 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.18747915 | Eh |
| Final Single Point Energy | -312.18747915 | |
| Nuclear Repulsion | 382.88822139 | Eh |
Report data
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