GENERAL INFO
| Title: | /high-field_APCI Methamphetamine_protonate_C1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495128 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Haack, Alexander: Ieritano, Christian |
| Formula: | C10H16N |
| 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 | C8 | 1.485937 |
| N1 | H18 | 1.019552 |
| N1 | C2 | 1.514545 |
| N1 | H27 | 1.027046 |
| C2 | H12 | 1.091513 |
| C2 | C5 | 1.514752 |
| C2 | C3 | 1.531563 |
| C3 | H14 | 1.090734 |
| C3 | C4 | 1.508926 |
| C3 | H13 | 1.093522 |
| C4 | C7 | 1.393162 |
| C4 | C6 | 1.394184 |
| C5 | H17 | 1.089123 |
| C5 | H15 | 1.088737 |
| C5 | H16 | 1.092215 |
| C6 | C9 | 1.384905 |
| C6 | H19 | 1.084636 |
| C7 | C10 | 1.389456 |
| C7 | H20 | 1.085444 |
| C8 | H21 | 1.086620 |
| C8 | H22 | 1.085583 |
| C8 | H23 | 1.086837 |
| C9 | H24 | 1.082128 |
| C9 | C11 | 1.388776 |
| C10 | H25 | 1.082110 |
| C10 | C11 | 1.384829 |
| C11 | H26 | 1.081888 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -445.26492239407980 | Eh |
| Nuclear Repulsion | 621.69088573822671 | Eh |
| Electronic Energy | -1066.95581440335604 | Eh |
| One Electron Energy | -1819.02969982403329 | Eh |
| Two Electron Energy | 752.07388542067724 | Eh |
| Potential Energy | -888.42984651573624 | Eh |
| Kinetic Energy | 443.16492412165638 | Eh |
| Virial Ratio | 2.00473863827690 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.992816635 | 9.530282521 | -2.462534114 |
| y | 1.842983967 | -0.662763706 | 1.180220260 |
| z | 1.246786471 | -1.044353444 | 0.202433027 |
| μ [Debye] | 6.960059898 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -445.26492239 | Eh |
| Dispersion correction | -0.01027885 | Eh |
| Final Single Point Energy | -445.2778603 | Eh |
| Nuclear Repulsion | 621.69088574 | Eh |
| Zero point vibrational energy | 0.24803523 | Eh |
| Total enthalpy | -445.01771838 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01434967 | Eh |
| Rotational entropy | 0.01444732 | Eh |
| Translational entropy | 0.0194478 | Eh |
| Final entropy | 0.0482448 | Eh |
| Final Gibbs free energy | -445.06596318 | Eh |
Report data
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