GENERAL INFO
| Title: | benchmark_B3LYP_cc-pVTZ_irc_point_14 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327340 |
| 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 | 1.503843 |
| C1 | H2 | 1.094154 |
| C1 | H19 | 1.091298 |
| C1 | C3 | 1.636759 |
| C3 | H4 | 1.091415 |
| C3 | H16 | 1.094467 |
| C3 | C5 | 1.523222 |
| C5 | H17 | 1.431319 |
| C5 | H21 | 1.092637 |
| C5 | C6 | 1.375620 |
| C6 | C7 | 1.508422 |
| C6 | H15 | 1.094183 |
| C7 | C10 | 1.624721 |
| C7 | H8 | 1.094294 |
| C7 | H9 | 1.091492 |
| C10 | C13 | 1.529175 |
| C10 | H12 | 1.091466 |
| C10 | H11 | 1.094713 |
| C13 | H17 | 1.372692 |
| C13 | H20 | 1.093286 |
| C13 | C14 | 1.379865 |
| C14 | H18 | 1.093929 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.18302970 | Eh |
| Nuclear Repulsion | 382.71511924 | Eh |
| Electronic Energy | -694.89814894 | Eh |
| One Electron Energy | -1165.97804662 | Eh |
| Two Electron Energy | 471.07989768 | Eh |
| Potential Energy | -622.12817582 | Eh |
| Kinetic Energy | 309.94514612 | Eh |
| Virial Ratio | 2.00722026 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00945 | -0.02214 | -0.03159 |
| y | 0.03412 | 0.00879 | 0.04291 |
| z | -0.03816 | 0.01825 | -0.01991 |
| μ [Debye] | 0.14458 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.1830297 | Eh |
| Final Single Point Energy | -312.1830297 | |
| Nuclear Repulsion | 382.71511924 | Eh |
Report data
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