GENERAL INFO
| Title: | CHLORMADINONE_AC_3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/286097 |
| 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 | 1.732469 |
| O2 | C10 | 1.441160 |
| O2 | C27 | 1.350337 |
| O3 | C20 | 1.201965 |
| O4 | C26 | 1.298952 |
| O4 | H58 | 0.965278 |
| O5 | C27 | 1.198511 |
| C6 | C10 | 1.562729 |
| C6 | C7 | 1.542641 |
| C6 | C16 | 1.535523 |
| C6 | C11 | 1.529677 |
| C7 | C8 | 1.527442 |
| C7 | C12 | 1.525759 |
| C7 | H29 | 1.095090 |
| C8 | C9 | 1.532449 |
| C8 | C17 | 1.481210 |
| C8 | H30 | 1.099139 |
| C9 | C14 | 1.547665 |
| C9 | C13 | 1.532270 |
| C9 | H31 | 1.098705 |
| C10 | C15 | 1.541054 |
| C10 | C20 | 1.540635 |
| C11 | C13 | 1.534922 |
| C11 | H33 | 1.091524 |
| C11 | H32 | 1.091170 |
| C12 | C15 | 1.545460 |
| C12 | H35 | 1.092239 |
| C12 | H34 | 1.089767 |
| C13 | H36 | 1.092194 |
| C13 | H37 | 1.090108 |
| C14 | C21 | 1.544835 |
| C14 | C19 | 1.535629 |
| C14 | C18 | 1.519668 |
| C15 | H38 | 1.086942 |
| C15 | H39 | 1.086227 |
| C16 | H42 | 1.089600 |
| C16 | H40 | 1.089117 |
| C16 | H41 | 1.087593 |
| C17 | C22 | 1.344830 |
| C17 | H43 | 1.084594 |
| C18 | C22 | 1.440606 |
| C18 | C24 | 1.379376 |
| C19 | C23 | 1.520831 |
| C19 | H44 | 1.093166 |
| C19 | H45 | 1.088207 |
| C20 | C25 | 1.507916 |
| C21 | H46 | 1.089570 |
| C21 | H48 | 1.088971 |
| C21 | H47 | 1.088535 |
| C23 | C26 | 1.477485 |
| C23 | H50 | 1.095859 |
| C23 | H49 | 1.090497 |
| C24 | C26 | 1.388489 |
| C24 | H51 | 1.082521 |
| C25 | H54 | 1.090476 |
| C25 | H52 | 1.088072 |
| C25 | H53 | 1.088010 |
| C27 | C28 | 1.498485 |
| C28 | H56 | 1.089689 |
| C28 | H55 | 1.089665 |
| C28 | H57 | 1.085119 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1655.51606117 | Eh |
| Nuclear Repulsion | 3009.34387280 | Eh |
| Electronic Energy | -4664.85993397 | Eh |
| One Electron Energy | -8222.18598389 | Eh |
| Two Electron Energy | 3557.32604992 | Eh |
| Potential Energy | -3304.06628384 | Eh |
| Kinetic Energy | 1648.55022267 | Eh |
| Virial Ratio | 2.00422543 | |
| Dispersion correction | -0.038474484 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.10155 | -19.44941 | -6.34786 |
| y | -22.13656 | 20.99011 | -1.14645 |
| z | -1.04198 | 2.34169 | 1.29970 |
| μ [Debye] | 16.72552 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1655.51606117 | Eh |
| Final Single Point Energy | -1655.558082 | |
| Nuclear Repulsion | 3009.3438728 | Eh |
| Zero point vibrational energy | 0.49839168 | Eh |
| Dispersion correction | -0.038474484 | Eh |
| Total enthalpy | -1655.03191657 | Eh |
| Final Gibbs free energy | -1655.11188697 | Eh |
Report data
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