GENERAL INFO
| Title: | /low-field_CCS EDimethomorph_C15 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495159 |
| 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 | 1.708362 |
| O2 | C9 | 1.403457 |
| O2 | C10 | 1.405722 |
| O3 | C11 | 1.315413 |
| O3 | C19 | 1.442959 |
| O4 | C26 | 1.427027 |
| O4 | C18 | 1.350054 |
| O5 | C27 | 1.416459 |
| O5 | C21 | 1.341295 |
| N6 | C8 | 1.470196 |
| N6 | C7 | 1.465518 |
| N6 | C11 | 1.316054 |
| C7 | C9 | 1.523982 |
| C7 | H28 | 1.083574 |
| C7 | H29 | 1.091626 |
| C8 | H30 | 1.091914 |
| C8 | C10 | 1.521910 |
| C8 | H31 | 1.083595 |
| C9 | H32 | 1.088582 |
| C9 | H33 | 1.098389 |
| C10 | H34 | 1.098058 |
| C10 | H35 | 1.088407 |
| C11 | C13 | 1.426719 |
| C12 | C14 | 1.472214 |
| C12 | C13 | 1.364341 |
| C12 | C15 | 1.443098 |
| C13 | H36 | 1.075965 |
| C14 | C17 | 1.388226 |
| C14 | C16 | 1.396787 |
| C15 | C19 | 1.501957 |
| C15 | C20 | 1.347335 |
| C16 | C18 | 1.380783 |
| C16 | H37 | 1.082237 |
| C17 | C22 | 1.385827 |
| C17 | H38 | 1.082703 |
| C18 | C21 | 1.411317 |
| C19 | H39 | 1.097662 |
| C19 | C23 | 1.514094 |
| C20 | H40 | 1.081739 |
| C20 | C24 | 1.445869 |
| C21 | C22 | 1.390116 |
| C22 | H41 | 1.080067 |
| C23 | C25 | 1.499092 |
| C23 | H42 | 1.096570 |
| C23 | H50 | 1.088526 |
| C24 | H43 | 1.080537 |
| C24 | C25 | 1.337718 |
| C26 | H45 | 1.087330 |
| C26 | H44 | 1.087082 |
| C26 | H46 | 1.091730 |
| C27 | H47 | 1.092147 |
| C27 | H48 | 1.092264 |
| C27 | H49 | 1.085734 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1629.75531294734083 | Eh |
| Nuclear Repulsion | 2590.84588093754019 | Eh |
| Electronic Energy | -4220.60119368982305 | Eh |
| One Electron Energy | -7353.73961983730715 | Eh |
| Two Electron Energy | 3133.13842614748455 | Eh |
| Potential Energy | -3253.65039951112976 | Eh |
| Kinetic Energy | 1623.89508656378894 | Eh |
| Virial Ratio | 2.00360874691477 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.493373610 | -10.532880983 | -1.039507373 |
| y | 28.860164088 | -27.236265032 | 1.623899056 |
| z | -3.643549664 | 4.269650828 | 0.626101164 |
| μ [Debye] | 5.152787166 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1629.75531295 | Eh |
| Dispersion correction | -0.02421909 | Eh |
| Final Single Point Energy | -1629.78555804 | Eh |
| Nuclear Repulsion | 2590.84588094 | Eh |
| Zero point vibrational energy | 0.41470413 | Eh |
| Total enthalpy | -1629.34555912 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03836124 | Eh |
| Rotational entropy | 0.01744914 | Eh |
| Translational entropy | 0.02079465 | Eh |
| Final entropy | 0.07660503 | Eh |
| Final Gibbs free energy | -1629.42216415 | Eh |
Report data
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