GENERAL INFO
| Title: | benchmark_B3LYP_def2-TZVP_irc_point_80 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/324704 |
| 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 | 1.495034 |
| C1 | H2 | 1.095321 |
| C1 | H19 | 1.095696 |
| C1 | C3 | 1.569416 |
| C3 | H4 | 1.093448 |
| C3 | H16 | 1.094829 |
| C3 | C5 | 1.520934 |
| C5 | H21 | 1.091367 |
| C5 | C6 | 1.353871 |
| C6 | C7 | 1.493138 |
| C6 | H15 | 1.091183 |
| C7 | C10 | 1.563353 |
| C7 | H8 | 1.095016 |
| C7 | H9 | 1.094991 |
| C10 | H12 | 1.093741 |
| C10 | H11 | 1.096337 |
| C10 | C13 | 1.572964 |
| C13 | H17 | 1.093026 |
| C13 | H20 | 1.108332 |
| C13 | C14 | 1.460918 |
| C14 | H18 | 1.094611 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.23478951 | Eh |
| Nuclear Repulsion | 380.94976886 | Eh |
| Electronic Energy | -693.18455837 | Eh |
| One Electron Energy | -1162.94443180 | Eh |
| Two Electron Energy | 469.75987343 | Eh |
| Potential Energy | -622.76166656 | Eh |
| Kinetic Energy | 310.52687705 | Eh |
| Virial Ratio | 2.00550005 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.50484 | -0.86672 | -0.36188 |
| y | 1.92579 | -1.07305 | 0.85274 |
| z | 0.14695 | -0.26978 | -0.12284 |
| μ [Debye] | 2.37521 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.23478951 | Eh |
| Final Single Point Energy | -312.23478951 | |
| Nuclear Repulsion | 380.94976886 | Eh |
Report data
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