GENERAL INFO
| Title: | /high-field_APCI Ketamine_protonate_C10 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495123 |
| 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 | 1.742511 |
| O2 | C8 | 1.204739 |
| N3 | H33 | 1.021740 |
| N3 | C4 | 1.521255 |
| N3 | H25 | 1.019293 |
| N3 | C13 | 1.491500 |
| C4 | C8 | 1.546260 |
| C4 | C5 | 1.542973 |
| C4 | C10 | 1.518654 |
| C5 | H18 | 1.095495 |
| C5 | H17 | 1.087228 |
| C5 | C6 | 1.534024 |
| C6 | H19 | 1.089960 |
| C6 | H20 | 1.089392 |
| C6 | C7 | 1.540244 |
| C7 | H22 | 1.088609 |
| C7 | C9 | 1.525064 |
| C7 | H21 | 1.089094 |
| C8 | C9 | 1.506889 |
| C9 | H24 | 1.094400 |
| C9 | H23 | 1.091621 |
| C10 | C11 | 1.397415 |
| C10 | C12 | 1.393649 |
| C11 | C14 | 1.384180 |
| C12 | C15 | 1.383662 |
| C12 | H26 | 1.082975 |
| C13 | H29 | 1.084554 |
| C13 | H28 | 1.084685 |
| C13 | H27 | 1.086944 |
| C14 | C16 | 1.384247 |
| C14 | H30 | 1.081261 |
| C15 | H31 | 1.081332 |
| C15 | C16 | 1.384067 |
| C16 | H32 | 1.081652 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1095.63233543779688 | Eh |
| Nuclear Repulsion | 1318.48226331865840 | Eh |
| Electronic Energy | -2414.11459729800390 | Eh |
| One Electron Energy | -4097.16143265365008 | Eh |
| Two Electron Energy | 1683.04683535564641 | Eh |
| Potential Energy | -2187.75997519924567 | Eh |
| Kinetic Energy | 1092.12763976144902 | Eh |
| Virial Ratio | 2.00320905318092 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.304297458 | -7.848902608 | 0.455394850 |
| y | -1.395667156 | 0.875493661 | -0.520173495 |
| z | 8.598524017 | -9.182641423 | -0.584117406 |
| μ [Debye] | 2.300514066 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1095.63233544 | Eh |
| Dispersion correction | -0.01920646 | Eh |
| Final Single Point Energy | -1095.65535529 | Eh |
| Nuclear Repulsion | 1318.48226332 | Eh |
| Zero point vibrational energy | 0.28537703 | Eh |
| Total enthalpy | -1095.35423505 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02057514 | Eh |
| Rotational entropy | 0.01535482 | Eh |
| Translational entropy | 0.02010368 | Eh |
| Final entropy | 0.05603363 | Eh |
| Final Gibbs free energy | -1095.41026868 | Eh |
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