GENERAL INFO
| Title: | /CID_Fragmentation_DeltaG/Charged_Fragments/DFT Delta9_THC_Ag_217frag |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/291991 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C14H17O2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C5 | 1.530915 |
| O1 | C11 | 1.259519 |
| O2 | C14 | 1.288049 |
| O2 | H33 | 0.962615 |
| C3 | C5 | 1.550730 |
| C3 | C6 | 1.531786 |
| C3 | C4 | 1.525318 |
| C3 | H17 | 1.097192 |
| C4 | C9 | 1.443823 |
| C4 | C7 | 1.332108 |
| C5 | C12 | 1.517436 |
| C5 | C13 | 1.512941 |
| C6 | C8 | 1.522736 |
| C6 | H18 | 1.091642 |
| C6 | H19 | 1.089610 |
| C7 | C14 | 1.487469 |
| C7 | C11 | 1.451747 |
| C8 | C10 | 1.501254 |
| C8 | H21 | 1.096005 |
| C8 | H20 | 1.091485 |
| C9 | C10 | 1.341154 |
| C9 | H22 | 1.084304 |
| C10 | C16 | 1.491292 |
| C11 | C15 | 1.413650 |
| C12 | H24 | 1.090616 |
| C12 | H23 | 1.088654 |
| C12 | H25 | 1.088384 |
| C13 | H28 | 1.089233 |
| C13 | H26 | 1.088634 |
| C13 | H27 | 1.088627 |
| C14 | C15 | 1.393880 |
| C15 | H29 | 1.075850 |
| C16 | H30 | 1.092368 |
| C16 | H32 | 1.092313 |
| C16 | H31 | 1.087994 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -693.92594783 | Eh |
| Nuclear Repulsion | 1124.48450903 | Eh |
| Electronic Energy | -1818.41045686 | Eh |
| One Electron Energy | -3155.53526297 | Eh |
| Two Electron Energy | 1337.12480611 | Eh |
| Potential Energy | -1384.14243659 | Eh |
| Kinetic Energy | 690.21648875 | Eh |
| Virial Ratio | 2.00537434 | |
| Dispersion correction | -0.015105321 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.46179 | -14.37289 | 0.08890 |
| y | -10.82586 | 11.33242 | 0.50656 |
| z | 2.25730 | -2.16217 | 0.09513 |
| μ [Debye] | 1.32942 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -693.92594783 | Eh |
| Final Single Point Energy | -693.95222681 | |
| Nuclear Repulsion | 1124.48450903 | Eh |
| Zero point vibrational energy | 0.28327364 | Eh |
| Dispersion correction | -0.015105321 | Eh |
| Total enthalpy | -693.65333454 | Eh |
| Final Gibbs free energy | -693.70857672 | Eh |
Report data
This HTML file
