GENERAL INFO
| Title: | /CID_Fragmentation_DeltaG/Charged_Fragments/DFT Delta9_THC_Ag_313frag |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/291990 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C21H29O2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C5 | 1.449607 |
| O1 | C11 | 1.322936 |
| O2 | C14 | 1.338438 |
| O2 | H45 | 0.960272 |
| C3 | C5 | 1.529651 |
| C3 | C6 | 1.526014 |
| C3 | C4 | 1.510261 |
| C3 | H24 | 1.101098 |
| C4 | C9 | 1.424317 |
| C4 | C7 | 1.398934 |
| C5 | C12 | 1.524457 |
| C5 | C13 | 1.518242 |
| C6 | C8 | 1.516525 |
| C6 | H25 | 1.092113 |
| C6 | H26 | 1.088588 |
| C7 | C14 | 1.441796 |
| C7 | C11 | 1.440186 |
| C8 | C10 | 1.489797 |
| C8 | H28 | 1.097918 |
| C8 | H27 | 1.091293 |
| C9 | C10 | 1.357564 |
| C9 | H29 | 1.075810 |
| C10 | C16 | 1.486297 |
| C11 | C15 | 1.379025 |
| C12 | H31 | 1.090112 |
| C12 | H30 | 1.088860 |
| C12 | H32 | 1.088758 |
| C13 | H35 | 1.089801 |
| C13 | H33 | 1.088826 |
| C13 | H34 | 1.088316 |
| C14 | C18 | 1.371046 |
| C15 | C17 | 1.386607 |
| C15 | H36 | 1.080696 |
| C16 | H39 | 1.093245 |
| C16 | H37 | 1.092499 |
| C16 | H38 | 1.087019 |
| C17 | C19 | 1.501225 |
| C17 | C18 | 1.400243 |
| C18 | H40 | 1.083762 |
| C19 | C20 | 1.535860 |
| C19 | H42 | 1.094202 |
| C19 | H41 | 1.091422 |
| C20 | C21 | 1.527304 |
| C20 | H43 | 1.093531 |
| C20 | H44 | 1.091242 |
| C21 | C22 | 1.526476 |
| C21 | H46 | 1.095412 |
| C21 | H47 | 1.093435 |
| C22 | C23 | 1.523240 |
| C22 | H49 | 1.094791 |
| C22 | H48 | 1.093572 |
| C23 | H52 | 1.091703 |
| C23 | H50 | 1.091232 |
| C23 | H51 | 1.090320 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -967.94965238 | Eh |
| Nuclear Repulsion | 2062.16398026 | Eh |
| Electronic Energy | -3030.11363264 | Eh |
| One Electron Energy | -5388.81123025 | Eh |
| Two Electron Energy | 2358.69759761 | Eh |
| Potential Energy | -1930.90313722 | Eh |
| Kinetic Energy | 962.95348484 | Eh |
| Virial Ratio | 2.00518838 | |
| Dispersion correction | -0.026272450 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.56800 | -6.36971 | -1.80171 |
| y | -3.80323 | 3.17592 | -0.62730 |
| z | -9.84526 | 10.64254 | 0.79729 |
| μ [Debye] | 5.25564 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -967.94965238 | Eh |
| Final Single Point Energy | -968.05124987 | |
| Nuclear Repulsion | 2062.16398026 | Eh |
| Zero point vibrational energy | 0.46170366 | Eh |
| Dispersion correction | -0.026272450 | Eh |
| Total enthalpy | -967.56553588 | Eh |
| Final Gibbs free energy | -967.6382374 | Eh |
Report data
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