GENERAL INFO
| Title: | cyclopyrimorate_CONF1_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/293472 |
| 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 | 1.722098 |
| O2 | C13 | 1.388369 |
| O2 | C23 | 1.333010 |
| O3 | C21 | 1.411227 |
| O3 | C22 | 1.410498 |
| O4 | C24 | 1.372993 |
| O4 | C25 | 1.351859 |
| O5 | C24 | 1.209216 |
| N6 | C20 | 1.458525 |
| N6 | C19 | 1.457065 |
| N6 | C24 | 1.335231 |
| N7 | N8 | 1.321617 |
| N7 | C23 | 1.302695 |
| N8 | C27 | 1.301215 |
| C9 | C10 | 1.508130 |
| C9 | C11 | 1.502765 |
| C9 | C12 | 1.483765 |
| C9 | H28 | 1.080859 |
| C10 | C11 | 1.489373 |
| C10 | H29 | 1.083252 |
| C10 | H30 | 1.082777 |
| C11 | H32 | 1.082680 |
| C11 | H31 | 1.082467 |
| C12 | C14 | 1.395979 |
| C12 | C13 | 1.392026 |
| C13 | C15 | 1.393287 |
| C14 | C16 | 1.382887 |
| C14 | H33 | 1.082909 |
| C15 | C18 | 1.498590 |
| C15 | C17 | 1.389208 |
| C16 | C17 | 1.387300 |
| C16 | H34 | 1.082297 |
| C17 | H35 | 1.083059 |
| C18 | H38 | 1.091716 |
| C18 | H37 | 1.090505 |
| C18 | H36 | 1.088780 |
| C19 | C21 | 1.517768 |
| C19 | H39 | 1.092169 |
| C19 | H40 | 1.086853 |
| C20 | C22 | 1.518743 |
| C20 | H42 | 1.092368 |
| C20 | H41 | 1.086070 |
| C21 | H44 | 1.099047 |
| C21 | H43 | 1.090809 |
| C22 | H46 | 1.098544 |
| C22 | H45 | 1.090885 |
| C23 | C25 | 1.410605 |
| C25 | C26 | 1.360200 |
| C26 | C27 | 1.400313 |
| C26 | H47 | 1.081495 |
Solvation input
| CPCM Dielectric | -0.03456918Eh |
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 | -1661.50467145 | Eh |
| Nuclear Repulsion | 2771.51027745 | Eh |
| Electronic Energy | -4433.01494890 | Eh |
| One Electron Energy | -7783.46949219 | Eh |
| Two Electron Energy | 3350.45454330 | Eh |
| Potential Energy | -3317.29799065 | Eh |
| Kinetic Energy | 1655.79331920 | Eh |
| Virial Ratio | 2.00344931 | |
| Dispersion correction | -0.027143641 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 36.97166 | -35.49589 | 1.47577 |
| y | -2.84521 | 4.69011 | 1.84490 |
| z | -4.76741 | 3.41963 | -1.34778 |
| μ [Debye] | 6.91354 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1661.50467145 | Eh |
| CPCM Dielectric | -0.03456918 | Eh |
| Nuclear Repulsion | 2771.51027745 | Eh |
| Dispersion correction | -0.027143641 | Eh |
Report data
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