GENERAL INFO
| Title: | cyclopyrimorate_CONF84_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/375373 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H20ClN3O4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C27 | 1.721686 |
| O2 | C23 | 1.332310 |
| O2 | C13 | 1.386908 |
| O3 | C22 | 1.411320 |
| O3 | C21 | 1.411802 |
| O4 | C24 | 1.369802 |
| O4 | C25 | 1.355001 |
| O5 | C24 | 1.209017 |
| N6 | C19 | 1.456557 |
| N6 | C20 | 1.458191 |
| N6 | C24 | 1.337495 |
| N7 | N8 | 1.319465 |
| N7 | C23 | 1.305444 |
| N8 | C27 | 1.301989 |
| C9 | C10 | 1.494746 |
| C9 | H28 | 1.086644 |
| C9 | C12 | 1.487679 |
| C9 | C11 | 1.504228 |
| C10 | H29 | 1.082797 |
| C10 | H30 | 1.082544 |
| C10 | C11 | 1.495924 |
| C11 | H32 | 1.083149 |
| C11 | H31 | 1.082251 |
| C12 | C14 | 1.391023 |
| C12 | C13 | 1.391377 |
| C13 | C15 | 1.388682 |
| C14 | H33 | 1.082555 |
| C14 | C16 | 1.387172 |
| C15 | C17 | 1.392715 |
| C15 | C18 | 1.497918 |
| C16 | H34 | 1.082450 |
| C16 | C17 | 1.386146 |
| C17 | H35 | 1.083243 |
| C18 | H38 | 1.090871 |
| C18 | H36 | 1.092164 |
| C18 | H37 | 1.089059 |
| C19 | H39 | 1.092794 |
| C19 | H40 | 1.087112 |
| C19 | C21 | 1.518200 |
| C20 | H41 | 1.086113 |
| C20 | C22 | 1.519696 |
| C20 | H42 | 1.092693 |
| C21 | H44 | 1.099768 |
| C21 | H43 | 1.091196 |
| C22 | H45 | 1.091208 |
| C22 | H46 | 1.100032 |
| C23 | C25 | 1.407322 |
| C25 | C26 | 1.360932 |
| C26 | H47 | 1.081517 |
| C26 | C27 | 1.399230 |
Solvation input
| CPCM Dielectric | -0.03377022Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1661.50332129 | Eh |
| Nuclear Repulsion | 2753.87883538 | Eh |
| Electronic Energy | -4415.38215667 | Eh |
| One Electron Energy | -7748.17197226 | Eh |
| Two Electron Energy | 3332.78981559 | Eh |
| Potential Energy | -3317.29222892 | Eh |
| Kinetic Energy | 1655.78890763 | Eh |
| Virial Ratio | 2.00345117 | |
| Dispersion correction | -0.026925554 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.59655 | -31.13353 | 1.46302 |
| y | -1.83737 | 3.54609 | 1.70872 |
| z | -5.75287 | 4.36184 | -1.39102 |
| μ [Debye] | 6.72261 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1661.50332129 | Eh |
| Final Single Point Energy | -1661.53024684 | |
| CPCM Dielectric | -0.03377022 | Eh |
| Nuclear Repulsion | 2753.87883538 | Eh |
| Dispersion correction | -0.026925554 | Eh |
Report data
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