GENERAL INFO
| Title: | /high-field_APCI Ketamine_protonate_C5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495118 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Haack, Alexander: Ieritano, Christian |
| Formula: | C13H17ClNO |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C11 | 1.741204 |
| O2 | C8 | 1.204440 |
| N3 | C4 | 1.512199 |
| N3 | H25 | 1.027035 |
| N3 | C13 | 1.481705 |
| N3 | H33 | 1.024100 |
| C4 | C8 | 1.549639 |
| C4 | C5 | 1.541163 |
| C4 | C10 | 1.522688 |
| C5 | H18 | 1.092466 |
| C5 | C6 | 1.553067 |
| C5 | H17 | 1.088340 |
| C6 | H20 | 1.090571 |
| C6 | C7 | 1.531940 |
| C6 | H19 | 1.089106 |
| C7 | H22 | 1.088835 |
| C7 | C9 | 1.534951 |
| C7 | H21 | 1.088786 |
| C8 | C9 | 1.496024 |
| C9 | H24 | 1.089737 |
| C9 | H23 | 1.093811 |
| C10 | C11 | 1.398504 |
| C10 | C12 | 1.393921 |
| C11 | C14 | 1.383993 |
| C12 | C15 | 1.383726 |
| C12 | H26 | 1.080390 |
| C13 | H27 | 1.087158 |
| C13 | H28 | 1.086620 |
| C13 | H29 | 1.085163 |
| C14 | H30 | 1.081212 |
| C14 | C16 | 1.383527 |
| C15 | C16 | 1.384516 |
| C15 | H31 | 1.081406 |
| C16 | H32 | 1.081666 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1095.63548199079355 | Eh |
| Nuclear Repulsion | 1322.62899497196213 | Eh |
| Electronic Energy | -2418.26447451536933 | Eh |
| One Electron Energy | -4105.50533244212693 | Eh |
| Two Electron Energy | 1687.24085792675783 | Eh |
| Potential Energy | -2187.74940476317533 | Eh |
| Kinetic Energy | 1092.11392277238178 | Eh |
| Virial Ratio | 2.00322453467993 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.902725214 | -7.823392506 | 0.079332707 |
| y | 16.250178624 | -15.202926304 | 1.047252320 |
| z | -4.558170391 | 2.925583810 | -1.632586581 |
| μ [Debye] | 4.934211999 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1095.63548199 | Eh |
| Dispersion correction | -0.01875567 | Eh |
| Final Single Point Energy | -1095.6574151 | Eh |
| Nuclear Repulsion | 1322.62899497 | Eh |
| Zero point vibrational energy | 0.28547651 | Eh |
| Total enthalpy | -1095.35628531 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0203546 | Eh |
| Rotational entropy | 0.01534093 | Eh |
| Translational entropy | 0.02010368 | Eh |
| Final entropy | 0.05579921 | Eh |
| Final Gibbs free energy | -1095.41208451 | Eh |
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