GENERAL INFO
| Title: | /low-field_CCS EDimethomorph_C1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495157 |
| 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 | 1.710006 |
| O2 | C9 | 1.403000 |
| O2 | C10 | 1.405779 |
| O3 | C11 | 1.314309 |
| O3 | C19 | 1.452557 |
| O4 | C26 | 1.411687 |
| O4 | C18 | 1.340769 |
| O5 | C21 | 1.333122 |
| O5 | C27 | 1.416256 |
| N6 | C7 | 1.465320 |
| N6 | C11 | 1.316058 |
| N6 | C8 | 1.469549 |
| C7 | H28 | 1.084293 |
| C7 | H29 | 1.091679 |
| C7 | C9 | 1.524388 |
| C8 | H31 | 1.083809 |
| C8 | H30 | 1.092180 |
| C8 | C10 | 1.521101 |
| C9 | H32 | 1.088612 |
| C9 | H33 | 1.098463 |
| C10 | H34 | 1.098049 |
| C10 | H35 | 1.088382 |
| C11 | C13 | 1.426328 |
| C12 | C15 | 1.449220 |
| C12 | C14 | 1.465848 |
| C12 | C13 | 1.364838 |
| C13 | H36 | 1.076486 |
| C14 | C17 | 1.385204 |
| C14 | C16 | 1.406796 |
| C15 | C20 | 1.344410 |
| C15 | C19 | 1.500000 |
| C16 | C18 | 1.377682 |
| C16 | H37 | 1.080219 |
| C17 | C22 | 1.389101 |
| C17 | H38 | 1.082385 |
| C18 | C21 | 1.419204 |
| C19 | H39 | 1.095892 |
| C19 | C23 | 1.521361 |
| C20 | H40 | 1.082160 |
| C20 | C24 | 1.447107 |
| C21 | C22 | 1.385054 |
| C22 | H41 | 1.079960 |
| C23 | H42 | 1.095958 |
| C23 | C25 | 1.497516 |
| C23 | H50 | 1.088586 |
| C24 | H43 | 1.080518 |
| C24 | C25 | 1.334750 |
| C26 | H45 | 1.093752 |
| C26 | H44 | 1.085743 |
| C26 | H46 | 1.093322 |
| C27 | H49 | 1.092393 |
| C27 | H47 | 1.085512 |
| C27 | H48 | 1.092373 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1629.76229886309284 | Eh |
| Nuclear Repulsion | 2598.18740051146733 | Eh |
| Electronic Energy | -4227.94970174420723 | Eh |
| One Electron Energy | -7368.17171416724614 | Eh |
| Two Electron Energy | 3140.22201242303890 | Eh |
| Potential Energy | -3253.65450946970213 | Eh |
| Kinetic Energy | 1623.89221060660907 | Eh |
| Virial Ratio | 2.00361482629090 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.113913811 | -6.351693199 | -1.237779388 |
| y | 24.547605331 | -23.514448492 | 1.033156838 |
| z | 2.001307790 | -1.673328666 | 0.327979123 |
| μ [Debye] | 4.182073611 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1629.76229886 | Eh |
| Dispersion correction | -0.02408756 | Eh |
| Final Single Point Energy | -1629.79056353 | Eh |
| Nuclear Repulsion | 2598.18740051 | Eh |
| Zero point vibrational energy | 0.41507849 | Eh |
| Total enthalpy | -1629.35040769 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03777956 | Eh |
| Rotational entropy | 0.01742804 | Eh |
| Translational entropy | 0.02079465 | Eh |
| Final entropy | 0.07600225 | Eh |
| Final Gibbs free energy | -1629.42640994 | Eh |
Report data
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