GENERAL INFO
| Title: | /high-field_APCI Ketamine_protonate_C6 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495119 |
| 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 | 1.739178 |
| O2 | C8 | 1.205418 |
| N3 | C4 | 1.514435 |
| N3 | H25 | 1.028916 |
| N3 | C13 | 1.481248 |
| N3 | H33 | 1.022995 |
| C4 | C8 | 1.553660 |
| C4 | C5 | 1.543442 |
| C4 | C10 | 1.521851 |
| C5 | H18 | 1.094993 |
| C5 | C6 | 1.533376 |
| C5 | H17 | 1.089687 |
| C6 | C7 | 1.526517 |
| C6 | H19 | 1.091181 |
| C6 | H20 | 1.090023 |
| C7 | H21 | 1.089003 |
| C7 | H22 | 1.092522 |
| C7 | C9 | 1.542701 |
| C8 | C9 | 1.490552 |
| C9 | H24 | 1.087176 |
| C9 | H23 | 1.091629 |
| C10 | C12 | 1.393974 |
| C10 | C11 | 1.398847 |
| C11 | C14 | 1.383607 |
| C12 | H26 | 1.080221 |
| C12 | C15 | 1.384164 |
| C13 | H29 | 1.086659 |
| C13 | H28 | 1.087295 |
| C13 | H27 | 1.085110 |
| C14 | H30 | 1.081192 |
| C14 | C16 | 1.383802 |
| C15 | H31 | 1.081415 |
| C15 | C16 | 1.384192 |
| C16 | H32 | 1.081676 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1095.63668478954310 | Eh |
| Nuclear Repulsion | 1316.30805974191276 | Eh |
| Electronic Energy | -2411.94474308931331 | Eh |
| One Electron Energy | -4093.08382460653274 | Eh |
| Two Electron Energy | 1681.13908151721944 | Eh |
| Potential Energy | -2187.76244658158248 | Eh |
| Kinetic Energy | 1092.12576179203961 | Eh |
| Virial Ratio | 2.00321476071743 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.485901145 | -9.237833731 | 0.248067414 |
| y | 15.874398109 | -14.803307696 | 1.071090414 |
| z | -4.851759318 | 3.161233294 | -1.690526024 |
| μ [Debye] | 5.125773962 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1095.63668479 | Eh |
| Dispersion correction | -0.01837046 | Eh |
| Final Single Point Energy | -1095.66391336 | Eh |
| Nuclear Repulsion | 1316.30805974 | Eh |
| Zero point vibrational energy | 0.28595177 | Eh |
| Total enthalpy | -1095.36260764 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01966808 | Eh |
| Rotational entropy | 0.01536721 | Eh |
| Translational entropy | 0.02010368 | Eh |
| Final entropy | 0.05513897 | Eh |
| Final Gibbs free energy | -1095.41774662 | Eh |
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