GENERAL INFO
| Title: | /high-field_APCI Ketamine_protonate_C8 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495121 |
| 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 | 1.733931 |
| O2 | C8 | 1.207025 |
| N3 | C4 | 1.524703 |
| N3 | H33 | 1.043547 |
| N3 | H25 | 1.016526 |
| N3 | C13 | 1.486000 |
| C4 | C8 | 1.554295 |
| C4 | C5 | 1.544163 |
| C4 | C10 | 1.519594 |
| C5 | C6 | 1.544011 |
| C5 | H18 | 1.094325 |
| C5 | H17 | 1.090846 |
| C6 | C7 | 1.535888 |
| C6 | H20 | 1.089763 |
| C6 | H19 | 1.089301 |
| C7 | H22 | 1.088755 |
| C7 | C9 | 1.526667 |
| C7 | H21 | 1.089720 |
| C8 | C9 | 1.498566 |
| C9 | H24 | 1.092113 |
| C9 | H23 | 1.092484 |
| C10 | C12 | 1.395216 |
| C10 | C11 | 1.397937 |
| C11 | C14 | 1.385781 |
| C12 | C15 | 1.382866 |
| C12 | H26 | 1.080761 |
| C13 | H28 | 1.087201 |
| C13 | H29 | 1.085548 |
| C13 | H27 | 1.085013 |
| C14 | H30 | 1.081170 |
| C14 | C16 | 1.382859 |
| C15 | C16 | 1.384889 |
| C15 | H31 | 1.081409 |
| C16 | H32 | 1.081716 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1095.62881732801088 | Eh |
| Nuclear Repulsion | 1338.44207903459005 | Eh |
| Electronic Energy | -2434.07089927020479 | Eh |
| One Electron Energy | -4137.35952328514759 | Eh |
| Two Electron Energy | 1703.28862401494303 | Eh |
| Potential Energy | -2187.77640815021641 | Eh |
| Kinetic Energy | 1092.14759082220553 | Eh |
| Virial Ratio | 2.00318750554876 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.199284134 | -5.844841833 | 0.354442301 |
| y | 14.718683549 | -13.440325378 | 1.278358171 |
| z | -3.606193435 | 1.955395320 | -1.650798115 |
| μ [Debye] | 5.382951714 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1095.62881733 | Eh |
| Dispersion correction | -0.01936346 | Eh |
| Final Single Point Energy | -1095.65426533 | Eh |
| Nuclear Repulsion | 1338.44207903 | Eh |
| Zero point vibrational energy | 0.28532069 | Eh |
| Total enthalpy | -1095.35342919 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02029789 | Eh |
| Rotational entropy | 0.01530587 | Eh |
| Translational entropy | 0.02010368 | Eh |
| Final entropy | 0.05570745 | Eh |
| Final Gibbs free energy | -1095.40913664 | Eh |
Report data
This HTML file
