GENERAL INFO
| Title: | /CID_Fragmentation_DeltaG/Charged_Fragments/DFT exo_THC_Ag_219frag |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/291987 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C14H19O2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C5 | 1.535777 |
| O1 | C11 | 1.256977 |
| O2 | C14 | 1.287443 |
| O2 | H28 | 0.963006 |
| C3 | C5 | 1.556330 |
| C3 | C6 | 1.542088 |
| C3 | C4 | 1.528676 |
| C3 | H16 | 1.096989 |
| C4 | C9 | 1.496000 |
| C4 | C7 | 1.323882 |
| C5 | C12 | 1.516903 |
| C5 | C13 | 1.513841 |
| C6 | C8 | 1.530061 |
| C6 | H17 | 1.093247 |
| C6 | H18 | 1.089170 |
| C7 | C14 | 1.489378 |
| C7 | C11 | 1.455073 |
| C8 | C10 | 1.523754 |
| C8 | H20 | 1.094785 |
| C8 | H19 | 1.091138 |
| C9 | C33 | 1.535098 |
| C9 | H30 | 1.095176 |
| C9 | H29 | 1.092488 |
| C10 | C33 | 1.525117 |
| C10 | H31 | 1.094737 |
| C10 | H32 | 1.091244 |
| C11 | C15 | 1.411764 |
| C12 | H22 | 1.090577 |
| C12 | H21 | 1.088634 |
| C12 | H23 | 1.088369 |
| C13 | H26 | 1.089285 |
| C13 | H24 | 1.088626 |
| C13 | H25 | 1.087681 |
| C14 | C15 | 1.393541 |
| C15 | H27 | 1.076240 |
| C33 | H35 | 1.094124 |
| C33 | H34 | 1.090561 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -695.13663065 | Eh |
| Nuclear Repulsion | 1166.13086047 | Eh |
| Electronic Energy | -1861.26749113 | Eh |
| One Electron Energy | -3239.78848043 | Eh |
| Two Electron Energy | 1378.52098931 | Eh |
| Potential Energy | -1386.46185638 | Eh |
| Kinetic Energy | 691.32522572 | Eh |
| Virial Ratio | 2.00551319 | |
| Dispersion correction | -0.017041231 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.62234 | 20.33483 | 0.71250 |
| y | 3.74611 | -4.28365 | -0.53754 |
| z | 2.05856 | -1.81150 | 0.24705 |
| μ [Debye] | 2.35392 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -695.13663065 | Eh |
| Final Single Point Energy | -695.16607516 | |
| Nuclear Repulsion | 1166.13086047 | Eh |
| Zero point vibrational energy | 0.30832195 | Eh |
| Dispersion correction | -0.017041231 | Eh |
| Total enthalpy | -694.84222339 | Eh |
| Final Gibbs free energy | -694.89720163 | Eh |
Report data
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