GENERAL INFO
| Title: | /high-field_APCI Amphetamine_protonate_C1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495127 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Haack, Alexander: Ieritano, Christian |
| Formula: | C9H14N |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | H19 | 1.026822 |
| N1 | C2 | 1.518041 |
| N1 | H24 | 1.019785 |
| N1 | H20 | 1.017779 |
| C2 | H11 | 1.090977 |
| C2 | C5 | 1.513740 |
| C2 | C3 | 1.529096 |
| C3 | H13 | 1.090795 |
| C3 | H12 | 1.093565 |
| C3 | C4 | 1.509156 |
| C4 | C7 | 1.393919 |
| C4 | C6 | 1.393237 |
| C5 | H14 | 1.088695 |
| C5 | H15 | 1.091952 |
| C5 | H16 | 1.090581 |
| C6 | H17 | 1.085549 |
| C6 | C8 | 1.389258 |
| C7 | H18 | 1.084640 |
| C7 | C9 | 1.385223 |
| C8 | C10 | 1.385129 |
| C8 | H21 | 1.082092 |
| C9 | C10 | 1.388533 |
| C9 | H22 | 1.082097 |
| C10 | H23 | 1.081874 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -405.94861966187489 | Eh |
| Nuclear Repulsion | 526.03360610943230 | Eh |
| Electronic Energy | -931.98222655260577 | Eh |
| One Electron Energy | -1577.09362092602532 | Eh |
| Two Electron Energy | 645.11139437341956 | Eh |
| Potential Energy | -809.99364739351756 | Eh |
| Kinetic Energy | 404.04502773164268 | Eh |
| Virial Ratio | 2.00471133611251 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.216970700 | 7.618495481 | -2.598475219 |
| y | -0.822878458 | -0.268471642 | -1.091350100 |
| z | -1.101039232 | -0.073453189 | -1.174492421 |
| μ [Debye] | 7.760834399 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -405.94861966 | Eh |
| Dispersion correction | -0.00862798 | Eh |
| Final Single Point Energy | -405.96030756 | Eh |
| Nuclear Repulsion | 526.03360611 | Eh |
| Zero point vibrational energy | 0.21940999 | Eh |
| Total enthalpy | -405.73016577 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01170966 | Eh |
| Rotational entropy | 0.01409291 | Eh |
| Translational entropy | 0.01930899 | Eh |
| Final entropy | 0.04511156 | Eh |
| Final Gibbs free energy | -405.77527733 | Eh |
Report data
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