GENERAL INFO
| Title: | /high-field_APCI Ketamine_protonate_C1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495114 |
| 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 | 1.739078 |
| O2 | C8 | 1.205424 |
| N3 | C4 | 1.514475 |
| N3 | H25 | 1.028913 |
| N3 | C13 | 1.481168 |
| N3 | H33 | 1.022982 |
| C4 | C8 | 1.553747 |
| C4 | C5 | 1.543450 |
| C4 | C10 | 1.521822 |
| C5 | H18 | 1.094973 |
| C5 | C6 | 1.533394 |
| C5 | H17 | 1.089688 |
| C6 | C7 | 1.526556 |
| C6 | H19 | 1.091173 |
| C6 | H20 | 1.090013 |
| C7 | H21 | 1.089000 |
| C7 | H22 | 1.092515 |
| C7 | C9 | 1.542725 |
| C8 | C9 | 1.490520 |
| C9 | H24 | 1.087173 |
| C9 | H23 | 1.091625 |
| C10 | C12 | 1.393956 |
| C10 | C11 | 1.398797 |
| C11 | C14 | 1.383622 |
| C12 | H26 | 1.080235 |
| C12 | C15 | 1.384137 |
| C13 | H27 | 1.086663 |
| C13 | H29 | 1.087303 |
| C13 | H28 | 1.085109 |
| C14 | H30 | 1.081190 |
| C14 | C16 | 1.383806 |
| C15 | H31 | 1.081414 |
| C15 | C16 | 1.384214 |
| C16 | H32 | 1.081673 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1095.64182301119945 | Eh |
| Nuclear Repulsion | 1321.02110646880828 | Eh |
| Electronic Energy | -2416.66293628789481 | Eh |
| One Electron Energy | -4102.35806939392205 | Eh |
| Two Electron Energy | 1685.69513310602724 | Eh |
| Potential Energy | -2187.76728388478477 | Eh |
| Kinetic Energy | 1092.12546087358533 | Eh |
| Virial Ratio | 2.00321974192855 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.844257009 | -8.689688369 | 0.154568640 |
| y | 16.263788565 | -15.141398077 | 1.122390488 |
| z | -4.751834174 | 3.083165740 | -1.668668434 |
| μ [Debye] | 5.126691393 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1095.64182301 | Eh |
| Dispersion correction | -0.0183733 | Eh |
| Final Single Point Energy | -1095.66391173 | Eh |
| Nuclear Repulsion | 1321.02110647 | Eh |
| Zero point vibrational energy | 0.28588437 | Eh |
| Total enthalpy | -1095.36266228 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01968898 | Eh |
| Rotational entropy | 0.01536698 | Eh |
| Translational entropy | 0.02010368 | Eh |
| Final entropy | 0.05515964 | Eh |
| Final Gibbs free energy | -1095.41782192 | Eh |
Report data
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