GENERAL INFO
| Title: | /high-field_APCI Ketamine_protonate_C2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495115 |
| 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 | 1.734564 |
| O2 | C8 | 1.207671 |
| N3 | H25 | 1.016282 |
| N3 | C4 | 1.524915 |
| N3 | H33 | 1.042704 |
| N3 | C13 | 1.486388 |
| C4 | C8 | 1.553640 |
| C4 | C5 | 1.548385 |
| C4 | C10 | 1.520648 |
| C5 | C6 | 1.528042 |
| C5 | H18 | 1.095848 |
| C5 | H17 | 1.090803 |
| C6 | H19 | 1.091916 |
| C6 | H20 | 1.089908 |
| C6 | C7 | 1.526248 |
| C7 | H22 | 1.092602 |
| C7 | H21 | 1.088958 |
| C7 | C9 | 1.541107 |
| C8 | C9 | 1.492686 |
| C9 | H24 | 1.087288 |
| C9 | H23 | 1.091188 |
| C10 | C12 | 1.395500 |
| C10 | C11 | 1.399195 |
| C11 | C14 | 1.385891 |
| C12 | H26 | 1.080576 |
| C12 | C15 | 1.382863 |
| C13 | H27 | 1.085529 |
| C13 | H29 | 1.087151 |
| C13 | H28 | 1.085047 |
| C14 | H30 | 1.081155 |
| C14 | C16 | 1.382610 |
| C15 | C16 | 1.384645 |
| C15 | H31 | 1.081409 |
| C16 | H32 | 1.081711 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1095.63674575318851 | Eh |
| Nuclear Repulsion | 1331.23194240011389 | Eh |
| Electronic Energy | -2426.86868950437565 | Eh |
| One Electron Energy | -4122.92116115632052 | Eh |
| Two Electron Energy | 1696.05247165194487 | Eh |
| Potential Energy | -2187.78189081238997 | Eh |
| Kinetic Energy | 1092.14514505920170 | Eh |
| Virial Ratio | 2.00319701159666 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.208465696 | -6.918226006 | 0.290239690 |
| y | 14.336054326 | -13.020192500 | 1.315861826 |
| z | -3.676875680 | 2.019122029 | -1.657753651 |
| μ [Debye] | 5.430103094 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1095.63674575 | Eh |
| Dispersion correction | -0.01885377 | Eh |
| Final Single Point Energy | -1095.66094065 | Eh |
| Nuclear Repulsion | 1331.2319424 | Eh |
| Zero point vibrational energy | 0.2858144 | Eh |
| Total enthalpy | -1095.35986188 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01950133 | Eh |
| Rotational entropy | 0.01533597 | Eh |
| Translational entropy | 0.02010368 | Eh |
| Final entropy | 0.05494097 | Eh |
| Final Gibbs free energy | -1095.41480285 | Eh |
Report data
This HTML file
