GENERAL INFO
| Title: | CHLORMADINONE_AC_1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/286099 |
| 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 | 1.732706 |
| O2 | C10 | 1.498896 |
| O2 | C27 | 1.285837 |
| O3 | C20 | 1.221777 |
| O4 | C26 | 1.207113 |
| O5 | C27 | 1.258449 |
| O5 | H58 | 1.047706 |
| C6 | C10 | 1.552406 |
| C6 | C7 | 1.548435 |
| C6 | C16 | 1.542386 |
| C6 | C11 | 1.529040 |
| C7 | C12 | 1.529516 |
| C7 | C8 | 1.525111 |
| C7 | H29 | 1.093949 |
| C8 | C9 | 1.534617 |
| C8 | C17 | 1.496881 |
| C8 | H30 | 1.096023 |
| C9 | C14 | 1.549540 |
| C9 | C13 | 1.531905 |
| C9 | H31 | 1.099104 |
| C10 | C15 | 1.547470 |
| C10 | C20 | 1.542191 |
| C11 | C13 | 1.534590 |
| C11 | H33 | 1.092871 |
| C11 | H32 | 1.091401 |
| C12 | C15 | 1.545386 |
| C12 | H35 | 1.090361 |
| C12 | H34 | 1.087984 |
| C13 | H36 | 1.092641 |
| C13 | H37 | 1.088823 |
| C14 | C21 | 1.537988 |
| C14 | C19 | 1.536926 |
| C14 | C18 | 1.528025 |
| C15 | H38 | 1.090100 |
| C15 | H39 | 1.088941 |
| C16 | H41 | 1.089269 |
| C16 | H42 | 1.086970 |
| C16 | H40 | 1.085830 |
| C17 | C22 | 1.330553 |
| C17 | H43 | 1.083205 |
| C18 | C22 | 1.474370 |
| C18 | C24 | 1.337066 |
| C19 | C23 | 1.522245 |
| C19 | H44 | 1.095047 |
| C19 | H45 | 1.091076 |
| C20 | C25 | 1.485384 |
| C21 | H48 | 1.091180 |
| C21 | H47 | 1.089712 |
| C21 | H46 | 1.088788 |
| C23 | C26 | 1.507353 |
| C23 | H50 | 1.093838 |
| C23 | H49 | 1.088879 |
| C24 | C26 | 1.478709 |
| C24 | H51 | 1.081642 |
| C25 | H53 | 1.090608 |
| C25 | H52 | 1.089120 |
| C25 | H54 | 1.086123 |
| C27 | C28 | 1.478142 |
| C28 | H56 | 1.093316 |
| C28 | H55 | 1.087506 |
| C28 | H57 | 1.085309 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1655.49327847 | Eh |
| Nuclear Repulsion | 3017.53231869 | Eh |
| Electronic Energy | -4673.02559716 | Eh |
| One Electron Energy | -8237.15296129 | Eh |
| Two Electron Energy | 3564.12736413 | Eh |
| Potential Energy | -3304.01953583 | Eh |
| Kinetic Energy | 1648.52625736 | Eh |
| Virial Ratio | 2.00422621 | |
| Dispersion correction | -0.038298050 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.01775 | -13.47318 | 6.54457 |
| y | -24.00767 | 23.18536 | -0.82231 |
| z | -3.20499 | 3.22694 | 0.02196 |
| μ [Debye] | 16.76586 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1655.49327847 | Eh |
| Final Single Point Energy | -1655.53527534 | |
| Nuclear Repulsion | 3017.53231869 | Eh |
| Zero point vibrational energy | 0.49743288 | Eh |
| Dispersion correction | -0.038298050 | Eh |
| Total enthalpy | -1655.0106092 | Eh |
| Final Gibbs free energy | -1655.08927734 | Eh |
Report data
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