GENERAL INFO
| Title: | /high-field_APCI Ketamine_protonate_C3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495116 |
| 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 | 1.746907 |
| O2 | C8 | 1.206591 |
| N3 | H25 | 1.028769 |
| N3 | C4 | 1.523540 |
| N3 | H33 | 1.019037 |
| N3 | C13 | 1.485975 |
| C4 | C10 | 1.532038 |
| C4 | C8 | 1.558739 |
| C4 | C5 | 1.538038 |
| C5 | C6 | 1.525897 |
| C5 | H18 | 1.092028 |
| C5 | H17 | 1.086371 |
| C6 | C7 | 1.521290 |
| C6 | H20 | 1.089499 |
| C6 | H19 | 1.093449 |
| C7 | H21 | 1.089149 |
| C7 | H22 | 1.093051 |
| C7 | C9 | 1.529770 |
| C8 | C9 | 1.501495 |
| C9 | H23 | 1.094060 |
| C9 | H24 | 1.088739 |
| C10 | C11 | 1.401552 |
| C10 | C12 | 1.394083 |
| C11 | C14 | 1.383535 |
| C12 | C15 | 1.384282 |
| C12 | H26 | 1.080366 |
| C13 | H29 | 1.086081 |
| C13 | H27 | 1.085198 |
| C13 | H28 | 1.087038 |
| C14 | C16 | 1.383747 |
| C14 | H30 | 1.081210 |
| C15 | H31 | 1.081330 |
| C15 | C16 | 1.382623 |
| C16 | H32 | 1.081570 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1095.63976459584683 | Eh |
| Nuclear Repulsion | 1302.04446482265416 | Eh |
| Electronic Energy | -2397.68422744416603 | Eh |
| One Electron Energy | -4064.27725352411971 | Eh |
| Two Electron Energy | 1666.59302607995346 | Eh |
| Potential Energy | -2187.75248661773730 | Eh |
| Kinetic Energy | 1092.11272202189048 | Eh |
| Virial Ratio | 2.00322955909480 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.861860356 | -13.157739736 | 0.704120621 |
| y | 2.809521811 | -3.191425015 | -0.381903204 |
| z | 6.107866844 | -6.646554211 | -0.538687367 |
| μ [Debye] | 2.453618536 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1095.6397646 | Eh |
| Dispersion correction | -0.01805871 | Eh |
| Final Single Point Energy | -1095.66023907 | Eh |
| Nuclear Repulsion | 1302.04446482 | Eh |
| Zero point vibrational energy | 0.28581833 | Eh |
| Total enthalpy | -1095.35895422 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01988054 | Eh |
| Rotational entropy | 0.01542378 | Eh |
| Translational entropy | 0.02010368 | Eh |
| Final entropy | 0.05540799 | Eh |
| Final Gibbs free energy | -1095.41436222 | Eh |
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