GENERAL INFO
| Title: | cyclopyrimorate_CONF56_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/293447 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H20ClN3O4 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C27 | 1.724080 |
| O2 | C13 | 1.386207 |
| O2 | C23 | 1.335722 |
| O3 | C21 | 1.411118 |
| O3 | C22 | 1.410275 |
| O4 | C24 | 1.366186 |
| O4 | C25 | 1.342307 |
| O5 | C24 | 1.208856 |
| N6 | C20 | 1.457986 |
| N6 | C19 | 1.455159 |
| N6 | C24 | 1.335746 |
| N7 | N8 | 1.322235 |
| N7 | C23 | 1.300844 |
| N8 | C27 | 1.300486 |
| C9 | C11 | 1.504476 |
| C9 | C10 | 1.495177 |
| C9 | C12 | 1.487784 |
| C9 | H28 | 1.086334 |
| C10 | C11 | 1.496184 |
| C10 | H29 | 1.083160 |
| C10 | H30 | 1.082747 |
| C11 | H32 | 1.083020 |
| C11 | H31 | 1.082889 |
| C12 | C13 | 1.391498 |
| C12 | C14 | 1.391119 |
| C13 | C15 | 1.389060 |
| C14 | C16 | 1.386868 |
| C14 | H33 | 1.082549 |
| C15 | C18 | 1.498178 |
| C15 | C17 | 1.392713 |
| C16 | C17 | 1.386256 |
| C16 | H34 | 1.082476 |
| C17 | H35 | 1.083346 |
| C18 | H36 | 1.092254 |
| C18 | H38 | 1.091341 |
| C18 | H37 | 1.089477 |
| C19 | C21 | 1.516982 |
| C19 | H40 | 1.094208 |
| C19 | H39 | 1.087234 |
| C20 | C22 | 1.518696 |
| C20 | H41 | 1.093872 |
| C20 | H42 | 1.085867 |
| C21 | H43 | 1.098959 |
| C21 | H44 | 1.091080 |
| C22 | H45 | 1.099011 |
| C22 | H46 | 1.091282 |
| C23 | C25 | 1.415752 |
| C25 | C26 | 1.367616 |
| C26 | C27 | 1.399929 |
| C26 | H47 | 1.077635 |
Solvation input
| CPCM Dielectric | -0.03275037Eh |
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 | -1661.50335729 | Eh |
| Nuclear Repulsion | 2683.29074746 | Eh |
| Electronic Energy | -4344.79410475 | Eh |
| One Electron Energy | -7606.57173080 | Eh |
| Two Electron Energy | 3261.77762605 | Eh |
| Potential Energy | -3317.27526184 | Eh |
| Kinetic Energy | 1655.77190455 | Eh |
| Virial Ratio | 2.00346150 | |
| Dispersion correction | -0.024491503 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.70098 | -28.20237 | 2.49861 |
| y | -2.09828 | 3.14522 | 1.04693 |
| z | -5.83310 | 5.80859 | -0.02451 |
| μ [Debye] | 6.88621 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1661.50335729 | Eh |
| CPCM Dielectric | -0.03275037 | Eh |
| Nuclear Repulsion | 2683.29074746 | Eh |
| Dispersion correction | -0.024491503 | Eh |
Report data
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