GENERAL INFO
| Title: | HALCINONIDE_4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/285952 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian: Haack, Alexander |
| Formula: | C24H33ClFO5 |
| Calculation type: | Geometry optimization Minimum |
| Method: | ( Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C28 | 1.778295 |
| F2 | C12 | 1.414120 |
| O3 | C23 | 1.573676 |
| O3 | C11 | 1.472589 |
| O3 | H64 | 1.005542 |
| O4 | C14 | 1.417260 |
| O4 | C23 | 1.375358 |
| O5 | C16 | 1.413471 |
| O5 | H52 | 0.955669 |
| O6 | C22 | 1.211551 |
| O7 | C31 | 1.206915 |
| C8 | C11 | 1.547492 |
| C8 | C9 | 1.537719 |
| C8 | C19 | 1.536307 |
| C8 | C15 | 1.527078 |
| C9 | C13 | 1.528872 |
| C9 | C10 | 1.523281 |
| C9 | H32 | 1.091705 |
| C10 | C12 | 1.543354 |
| C10 | C18 | 1.528346 |
| C10 | H33 | 1.092672 |
| C11 | C14 | 1.546321 |
| C11 | C22 | 1.535282 |
| C12 | C17 | 1.564987 |
| C12 | C16 | 1.552030 |
| C13 | C14 | 1.543464 |
| C13 | H34 | 1.090335 |
| C13 | H35 | 1.088322 |
| C14 | H36 | 1.086720 |
| C15 | C16 | 1.533645 |
| C15 | H38 | 1.091582 |
| C15 | H37 | 1.090234 |
| C16 | H39 | 1.091872 |
| C17 | C25 | 1.547030 |
| C17 | C24 | 1.541119 |
| C17 | C20 | 1.526365 |
| C18 | C21 | 1.521841 |
| C18 | H41 | 1.093194 |
| C18 | H40 | 1.091403 |
| C19 | H43 | 1.090810 |
| C19 | H44 | 1.090185 |
| C19 | H42 | 1.084257 |
| C20 | C21 | 1.501315 |
| C20 | C27 | 1.333193 |
| C21 | H45 | 1.095340 |
| C21 | H46 | 1.089169 |
| C22 | C28 | 1.505289 |
| C23 | C29 | 1.505884 |
| C23 | C30 | 1.505724 |
| C24 | C26 | 1.522607 |
| C24 | H48 | 1.093082 |
| C24 | H47 | 1.090557 |
| C25 | H49 | 1.089530 |
| C25 | H51 | 1.088289 |
| C25 | H50 | 1.087763 |
| C26 | C31 | 1.509498 |
| C26 | H54 | 1.094460 |
| C26 | H53 | 1.088542 |
| C27 | C31 | 1.476838 |
| C27 | H55 | 1.084038 |
| C28 | H57 | 1.086090 |
| C28 | H56 | 1.083066 |
| C29 | H59 | 1.089288 |
| C29 | H60 | 1.089004 |
| C29 | H58 | 1.088971 |
| C30 | H61 | 1.089337 |
| C30 | H63 | 1.088325 |
| C30 | H62 | 1.085904 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1870.49606717 | Eh |
| Nuclear Repulsion | 3791.28226702 | Eh |
| Electronic Energy | -5661.77833419 | Eh |
| One Electron Energy | -10076.03387156 | Eh |
| Two Electron Energy | 4414.25553738 | Eh |
| Potential Energy | -3734.10206072 | Eh |
| Kinetic Energy | 1863.60599356 | Eh |
| Virial Ratio | 2.00369717 | |
| Dispersion correction | -0.047527402 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.94580 | -20.02474 | -4.07894 |
| y | 0.24194 | -0.68660 | -0.44466 |
| z | 5.31452 | -4.96793 | 0.34660 |
| μ [Debye] | 10.46640 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1870.49606717 | Eh |
| Nuclear Repulsion | 3791.28226702 | Eh |
| Zero point vibrational energy | 0.54919642 | Eh |
| Dispersion correction | -0.047527402 | Eh |
Report data
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