GENERAL INFO
| Title: | /high-field_APCI Ketamine_protonate_C9 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495122 |
| 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 | 1.745496 |
| O2 | C8 | 1.206272 |
| N3 | C4 | 1.521082 |
| N3 | H33 | 1.021027 |
| N3 | H25 | 1.026629 |
| N3 | C13 | 1.486451 |
| C4 | C5 | 1.551865 |
| C4 | C10 | 1.532276 |
| C4 | C8 | 1.559451 |
| C5 | C6 | 1.525149 |
| C5 | H18 | 1.088095 |
| C5 | H17 | 1.089100 |
| C6 | C7 | 1.522724 |
| C6 | H19 | 1.089425 |
| C6 | H20 | 1.095418 |
| C7 | C9 | 1.525581 |
| C7 | H22 | 1.088684 |
| C7 | H21 | 1.092965 |
| C8 | C9 | 1.501214 |
| C9 | H23 | 1.092957 |
| C9 | H24 | 1.092562 |
| C10 | C11 | 1.400253 |
| C10 | C12 | 1.393110 |
| C11 | C14 | 1.382479 |
| C12 | C15 | 1.385119 |
| C12 | H26 | 1.080838 |
| C13 | H29 | 1.084543 |
| C13 | H27 | 1.086833 |
| C13 | H28 | 1.085906 |
| C14 | C16 | 1.384634 |
| C14 | H30 | 1.081216 |
| C15 | H31 | 1.081319 |
| C15 | C16 | 1.382433 |
| C16 | H32 | 1.081568 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1095.63373860870320 | Eh |
| Nuclear Repulsion | 1300.22115440488437 | Eh |
| Electronic Energy | -2395.85489222892784 | Eh |
| One Electron Energy | -4060.64948419246593 | Eh |
| Two Electron Energy | 1664.79459196353810 | Eh |
| Potential Energy | -2187.75344502228563 | Eh |
| Kinetic Energy | 1092.11970641358243 | Eh |
| Virial Ratio | 2.00321762548051 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.977097761 | -14.107427862 | 0.869669899 |
| y | 2.642843039 | -2.978262547 | -0.335419508 |
| z | 5.802889179 | -6.374159536 | -0.571270357 |
| μ [Debye] | 2.778804664 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1095.63373861 | Eh |
| Dispersion correction | -0.0182001 | Eh |
| Final Single Point Energy | -1095.65501236 | Eh |
| Nuclear Repulsion | 1300.2211544 | Eh |
| Zero point vibrational energy | 0.28529065 | Eh |
| Total enthalpy | -1095.3540622 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02040401 | Eh |
| Rotational entropy | 0.01542708 | Eh |
| Translational entropy | 0.02010368 | Eh |
| Final entropy | 0.05593476 | Eh |
| Final Gibbs free energy | -1095.40999696 | Eh |
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