GENERAL INFO
| Title: | /CID_Fragmentation_DeltaG/Charged_Fragments/DFT Delta8_THC_Ag_245frag |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/291993 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C16H21O2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C5 | 1.494224 |
| O1 | C7 | 1.323005 |
| O2 | C10 | 1.321953 |
| O2 | H31 | 0.961497 |
| C3 | C5 | 1.538426 |
| C3 | C4 | 1.293467 |
| C3 | H39 | 1.081524 |
| C4 | C6 | 1.337106 |
| C5 | C9 | 1.514045 |
| C5 | C8 | 1.511983 |
| C6 | C7 | 1.466251 |
| C6 | C10 | 1.431607 |
| C7 | C11 | 1.368971 |
| C8 | H21 | 1.089521 |
| C8 | H20 | 1.089241 |
| C8 | H19 | 1.088748 |
| C9 | H23 | 1.089152 |
| C9 | H22 | 1.088731 |
| C9 | H24 | 1.088544 |
| C10 | C13 | 1.373358 |
| C11 | C12 | 1.403729 |
| C11 | H25 | 1.081059 |
| C12 | C14 | 1.497165 |
| C12 | C13 | 1.402022 |
| C13 | H26 | 1.082609 |
| C14 | C15 | 1.538610 |
| C14 | H27 | 1.092278 |
| C14 | H28 | 1.090491 |
| C15 | C16 | 1.524788 |
| C15 | H30 | 1.092355 |
| C15 | H29 | 1.092157 |
| C16 | C17 | 1.527449 |
| C16 | H33 | 1.096397 |
| C16 | H32 | 1.094714 |
| C17 | C18 | 1.524268 |
| C17 | H35 | 1.093716 |
| C17 | H34 | 1.091979 |
| C18 | H37 | 1.092669 |
| C18 | H38 | 1.091037 |
| C18 | H36 | 1.089549 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -772.51457004 | Eh |
| Nuclear Repulsion | 1319.25398322 | Eh |
| Electronic Energy | -2091.76855326 | Eh |
| One Electron Energy | -3647.83769997 | Eh |
| Two Electron Energy | 1556.06914671 | Eh |
| Potential Energy | -1540.90625801 | Eh |
| Kinetic Energy | 768.39168797 | Eh |
| Virial Ratio | 2.00536560 | |
| Dispersion correction | -0.016757254 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.56245 | -17.16935 | -1.60690 |
| y | -11.90057 | 12.70024 | 0.79967 |
| z | -2.40800 | 2.29737 | -0.11064 |
| μ [Debye] | 4.57089 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -772.51457004 | Eh |
| Final Single Point Energy | -772.54604877 | |
| Nuclear Repulsion | 1319.25398322 | Eh |
| Zero point vibrational energy | 0.33735093 | Eh |
| Dispersion correction | -0.016757254 | Eh |
| Total enthalpy | -772.18957647 | Eh |
| Final Gibbs free energy | -772.25255845 | Eh |
Report data
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