GENERAL INFO
| Title: | /high-field_APCI Ketamine_protonate_C4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495117 |
| 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 | 1.744096 |
| O2 | C8 | 1.206302 |
| N3 | C4 | 1.521373 |
| N3 | H33 | 1.023897 |
| N3 | H25 | 1.018776 |
| N3 | C13 | 1.489762 |
| C4 | C8 | 1.553244 |
| C4 | C5 | 1.549728 |
| C4 | C10 | 1.521935 |
| C5 | H18 | 1.096543 |
| C5 | C6 | 1.525486 |
| C5 | H17 | 1.086199 |
| C6 | C7 | 1.522040 |
| C6 | H20 | 1.089703 |
| C6 | H19 | 1.093355 |
| C7 | H21 | 1.089094 |
| C7 | H22 | 1.092827 |
| C7 | C9 | 1.536731 |
| C8 | C9 | 1.501629 |
| C9 | H24 | 1.087924 |
| C9 | H23 | 1.089840 |
| C10 | C11 | 1.400213 |
| C10 | C12 | 1.394100 |
| C11 | C14 | 1.384152 |
| C12 | C15 | 1.384154 |
| C12 | H26 | 1.080930 |
| C13 | H28 | 1.085112 |
| C13 | H27 | 1.084662 |
| C13 | H29 | 1.086901 |
| C14 | C16 | 1.383955 |
| C14 | H30 | 1.081251 |
| C15 | H31 | 1.081359 |
| C15 | C16 | 1.383049 |
| C16 | H32 | 1.081609 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1095.63860741492476 | Eh |
| Nuclear Repulsion | 1308.87843274441639 | Eh |
| Electronic Energy | -2404.51703846548116 | Eh |
| One Electron Energy | -4077.92952899976990 | Eh |
| Two Electron Energy | 1673.41249053428851 | Eh |
| Potential Energy | -2187.76441639194263 | Eh |
| Kinetic Energy | 1092.12580897701787 | Eh |
| Virial Ratio | 2.00321647781696 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.962849681 | -8.631795628 | 0.331054053 |
| y | -1.434877765 | 0.920621136 | -0.514256629 |
| z | 8.897057658 | -9.353338901 | -0.456281243 |
| μ [Debye] | 1.939525520 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1095.63860741 | Eh |
| Dispersion correction | -0.01854094 | Eh |
| Final Single Point Energy | -1095.6602236 | Eh |
| Nuclear Repulsion | 1308.87843274 | Eh |
| Zero point vibrational energy | 0.28571992 | Eh |
| Total enthalpy | -1095.35894316 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02014741 | Eh |
| Rotational entropy | 0.01539485 | Eh |
| Translational entropy | 0.02010368 | Eh |
| Final entropy | 0.05564594 | Eh |
| Final Gibbs free energy | -1095.41458909 | Eh |
Report data
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