GENERAL INFO
| Title: | /low-field_CCS EDimethomorph_C10 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495158 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Haack, Alexander: Ieritano, Christian |
| Formula: | C21H23ClNO4 |
| 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 | C25 | 1.709631 |
| O2 | C9 | 1.402646 |
| O2 | C10 | 1.406084 |
| O3 | C11 | 1.314063 |
| O3 | C19 | 1.453057 |
| O4 | C18 | 1.347849 |
| O4 | C26 | 1.411659 |
| O5 | C21 | 1.340548 |
| O5 | C27 | 1.427940 |
| N6 | C8 | 1.469637 |
| N6 | C7 | 1.464869 |
| N6 | C11 | 1.316525 |
| C7 | H29 | 1.091727 |
| C7 | H28 | 1.084379 |
| C7 | C9 | 1.524470 |
| C8 | H30 | 1.092213 |
| C8 | C10 | 1.520933 |
| C8 | H31 | 1.083806 |
| C9 | H32 | 1.088677 |
| C9 | H33 | 1.098574 |
| C10 | H35 | 1.088349 |
| C10 | H34 | 1.098032 |
| C11 | C13 | 1.425918 |
| C12 | C15 | 1.447803 |
| C12 | C14 | 1.466272 |
| C12 | C13 | 1.365548 |
| C13 | H36 | 1.076569 |
| C14 | C17 | 1.390895 |
| C14 | C16 | 1.400445 |
| C15 | C20 | 1.345103 |
| C15 | C19 | 1.499786 |
| C16 | C18 | 1.383719 |
| C16 | H37 | 1.080830 |
| C17 | C22 | 1.382122 |
| C17 | H38 | 1.081620 |
| C18 | C21 | 1.413793 |
| C19 | H39 | 1.095871 |
| C19 | C23 | 1.521115 |
| C20 | H40 | 1.081969 |
| C20 | C24 | 1.446598 |
| C21 | C22 | 1.386990 |
| C22 | H41 | 1.081538 |
| C23 | H42 | 1.095965 |
| C23 | C25 | 1.497496 |
| C23 | H50 | 1.088585 |
| C24 | C25 | 1.334926 |
| C24 | H43 | 1.080478 |
| C26 | H44 | 1.085958 |
| C26 | H45 | 1.093527 |
| C26 | H46 | 1.093080 |
| C27 | H49 | 1.086906 |
| C27 | H47 | 1.086834 |
| C27 | H48 | 1.090588 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1629.75633006071030 | Eh |
| Nuclear Repulsion | 2599.61408473221945 | Eh |
| Electronic Energy | -4229.37041304213562 | Eh |
| One Electron Energy | -7370.94943199007866 | Eh |
| Two Electron Energy | 3141.57901894794350 | Eh |
| Potential Energy | -3253.66246120363576 | Eh |
| Kinetic Energy | 1623.90613114292569 | Eh |
| Virial Ratio | 2.00360254746601 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.633981673 | -7.982883270 | -1.348901597 |
| y | 31.400227994 | -30.022024143 | 1.378203851 |
| z | 0.295702508 | 0.097981609 | 0.393684117 |
| μ [Debye] | 5.002868406 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1629.75633006 | Eh |
| Dispersion correction | -0.02449089 | Eh |
| Final Single Point Energy | -1629.78578481 | Eh |
| Nuclear Repulsion | 2599.61408473 | Eh |
| Zero point vibrational energy | 0.41471354 | Eh |
| Total enthalpy | -1629.34580671 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03827276 | Eh |
| Rotational entropy | 0.01742631 | Eh |
| Translational entropy | 0.02079465 | Eh |
| Final entropy | 0.07649373 | Eh |
| Final Gibbs free energy | -1629.42230043 | Eh |
Report data
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