GENERAL INFO
| Title: | /high-field_APCI Ketamine_protonate_C7 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495120 |
| 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 | 1.745489 |
| O2 | C8 | 1.205422 |
| N3 | C4 | 1.519304 |
| N3 | H33 | 1.019642 |
| N3 | H25 | 1.028279 |
| N3 | C13 | 1.486210 |
| C4 | C10 | 1.527659 |
| C4 | C8 | 1.550252 |
| C4 | C5 | 1.533520 |
| C5 | H18 | 1.092226 |
| C5 | H17 | 1.087073 |
| C5 | C6 | 1.532782 |
| C6 | H20 | 1.089193 |
| C6 | C7 | 1.542750 |
| C6 | H19 | 1.090028 |
| C7 | H21 | 1.089675 |
| C7 | H22 | 1.088390 |
| C7 | C9 | 1.526995 |
| C8 | C9 | 1.500788 |
| C9 | H24 | 1.096529 |
| C9 | H23 | 1.090023 |
| C10 | C12 | 1.394076 |
| C10 | C11 | 1.399213 |
| C11 | C14 | 1.383390 |
| C12 | C15 | 1.384031 |
| C12 | H26 | 1.082177 |
| C13 | H29 | 1.086156 |
| C13 | H27 | 1.085257 |
| C13 | H28 | 1.086884 |
| C14 | C16 | 1.384171 |
| C14 | H30 | 1.081221 |
| C15 | C16 | 1.383397 |
| C15 | H31 | 1.081310 |
| C16 | H32 | 1.081617 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1095.63647421756832 | Eh |
| Nuclear Repulsion | 1310.81471218529873 | Eh |
| Electronic Energy | -2406.45118879668644 | Eh |
| One Electron Energy | -4081.81452866395284 | Eh |
| Two Electron Energy | 1675.36333986726640 | Eh |
| Potential Energy | -2187.74978264948868 | Eh |
| Kinetic Energy | 1092.11330843192036 | Eh |
| Virial Ratio | 2.00322600755658 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.300504660 | -12.497368902 | 0.803135757 |
| y | 2.534728825 | -2.967254741 | -0.432525917 |
| z | 5.877714994 | -6.550001772 | -0.672286778 |
| μ [Debye] | 2.880290335 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1095.63647422 | Eh |
| Dispersion correction | -0.0186845 | Eh |
| Final Single Point Energy | -1095.65744281 | Eh |
| Nuclear Repulsion | 1310.81471219 | Eh |
| Zero point vibrational energy | 0.28565525 | Eh |
| Total enthalpy | -1095.35621844 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02013248 | Eh |
| Rotational entropy | 0.01538911 | Eh |
| Translational entropy | 0.02010368 | Eh |
| Final entropy | 0.05562527 | Eh |
| Final Gibbs free energy | -1095.41184371 | Eh |
Report data
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