GENERAL INFO
| Title: | CHLORMADINONE_AC_5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/286095 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian: Haack, Alexander |
| Formula: | C23H30ClO4 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.732532 |
| O2 | C10 | 1.446607 |
| O2 | C27 | 1.345781 |
| O3 | C20 | 1.202222 |
| O4 | C26 | 1.299655 |
| O4 | H58 | 0.965177 |
| O5 | C27 | 1.200390 |
| C6 | C10 | 1.566702 |
| C6 | C7 | 1.541022 |
| C6 | C16 | 1.536288 |
| C6 | C11 | 1.528614 |
| C7 | C8 | 1.526766 |
| C7 | C12 | 1.525334 |
| C7 | H29 | 1.090937 |
| C8 | C9 | 1.532582 |
| C8 | C17 | 1.480832 |
| C8 | H30 | 1.099108 |
| C9 | C14 | 1.547084 |
| C9 | C13 | 1.532580 |
| C9 | H31 | 1.098548 |
| C10 | C20 | 1.548956 |
| C10 | C15 | 1.539129 |
| C11 | C13 | 1.536108 |
| C11 | H32 | 1.092103 |
| C11 | H33 | 1.091595 |
| C12 | C15 | 1.543899 |
| C12 | H35 | 1.092706 |
| C12 | H34 | 1.088761 |
| C13 | H36 | 1.092129 |
| C13 | H37 | 1.090172 |
| C14 | C21 | 1.544640 |
| C14 | C19 | 1.535502 |
| C14 | C18 | 1.520234 |
| C15 | H38 | 1.087322 |
| C15 | H39 | 1.085558 |
| C16 | H42 | 1.089865 |
| C16 | H40 | 1.088789 |
| C16 | H41 | 1.088012 |
| C17 | C22 | 1.345425 |
| C17 | H43 | 1.084560 |
| C18 | C22 | 1.439435 |
| C18 | C24 | 1.380280 |
| C19 | C23 | 1.520725 |
| C19 | H44 | 1.093182 |
| C19 | H45 | 1.088298 |
| C20 | C25 | 1.504980 |
| C21 | H46 | 1.089587 |
| C21 | H48 | 1.089063 |
| C21 | H47 | 1.088527 |
| C23 | C26 | 1.477760 |
| C23 | H50 | 1.095796 |
| C23 | H49 | 1.090485 |
| C24 | C26 | 1.387515 |
| C24 | H51 | 1.082477 |
| C25 | H54 | 1.090731 |
| C25 | H52 | 1.088900 |
| C25 | H53 | 1.086507 |
| C27 | C28 | 1.500989 |
| C28 | H57 | 1.090488 |
| C28 | H55 | 1.088507 |
| C28 | H56 | 1.085368 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1655.51055724 | Eh |
| Nuclear Repulsion | 3029.86919192 | Eh |
| Electronic Energy | -4685.37974916 | Eh |
| One Electron Energy | -8263.48691716 | Eh |
| Two Electron Energy | 3578.10716800 | Eh |
| Potential Energy | -3304.06311022 | Eh |
| Kinetic Energy | 1648.55255298 | Eh |
| Virial Ratio | 2.00422067 | |
| Dispersion correction | -0.038879544 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.13378 | -22.04352 | -4.90974 |
| y | -23.63147 | 22.06335 | -1.56812 |
| z | 0.84661 | 0.24857 | 1.09519 |
| μ [Debye] | 13.39312 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1655.51055724 | Eh |
| Final Single Point Energy | -1655.55295739 | |
| Nuclear Repulsion | 3029.86919192 | Eh |
| Zero point vibrational energy | 0.49846306 | Eh |
| Dispersion correction | -0.038879544 | Eh |
| Total enthalpy | -1655.0267963 | Eh |
| Final Gibbs free energy | -1655.10654394 | Eh |
Report data
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