GENERAL INFO
| Title: | cyclopyrimorate_CONF9_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/293431 |
| 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 | 1.722471 |
| O2 | C13 | 1.385923 |
| O2 | C23 | 1.332280 |
| O3 | C21 | 1.411944 |
| O3 | C22 | 1.410777 |
| O4 | C24 | 1.372982 |
| O4 | C25 | 1.352035 |
| O5 | C24 | 1.209246 |
| N6 | C20 | 1.458386 |
| N6 | C19 | 1.456911 |
| N6 | C24 | 1.335596 |
| N7 | N8 | 1.321656 |
| N7 | C23 | 1.302704 |
| N8 | C27 | 1.301348 |
| C9 | C11 | 1.504999 |
| C9 | C10 | 1.495179 |
| C9 | C12 | 1.487330 |
| C9 | H28 | 1.086059 |
| C10 | C11 | 1.495336 |
| C10 | H29 | 1.082690 |
| C10 | H30 | 1.082464 |
| C11 | H31 | 1.082784 |
| C11 | H32 | 1.082619 |
| C12 | C13 | 1.391747 |
| C12 | C14 | 1.390929 |
| C13 | C15 | 1.388057 |
| C14 | C16 | 1.387122 |
| C14 | H33 | 1.082367 |
| C15 | C18 | 1.497836 |
| C15 | C17 | 1.392577 |
| C16 | C17 | 1.385850 |
| C16 | H34 | 1.082359 |
| C17 | H35 | 1.083155 |
| C18 | H38 | 1.092272 |
| C18 | H37 | 1.090784 |
| C18 | H36 | 1.089084 |
| C19 | C21 | 1.518228 |
| C19 | H40 | 1.092688 |
| C19 | H39 | 1.087115 |
| C20 | C22 | 1.519090 |
| C20 | H41 | 1.092671 |
| C20 | H42 | 1.086164 |
| C21 | H43 | 1.099440 |
| C21 | H44 | 1.091134 |
| C22 | H45 | 1.099604 |
| C22 | H46 | 1.091170 |
| C23 | C25 | 1.409955 |
| C25 | C26 | 1.360288 |
| C26 | C27 | 1.400381 |
| C26 | H47 | 1.081506 |
Solvation input
| CPCM Dielectric | -0.03471245Eh |
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 | -1661.50462368 | Eh |
| Nuclear Repulsion | 2778.01611936 | Eh |
| Electronic Energy | -4439.52074304 | Eh |
| One Electron Energy | -7796.44969931 | Eh |
| Two Electron Energy | 3356.92895628 | Eh |
| Potential Energy | -3317.29812574 | Eh |
| Kinetic Energy | 1655.79350207 | Eh |
| Virial Ratio | 2.00344918 | |
| Dispersion correction | -0.027590530 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.53453 | -31.66092 | 1.87361 |
| y | -1.84052 | 3.60969 | 1.76918 |
| z | -2.65905 | 3.59600 | 0.93696 |
| μ [Debye] | 6.96948 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1661.50462368 | Eh |
| CPCM Dielectric | -0.03471245 | Eh |
| Nuclear Repulsion | 2778.01611936 | Eh |
| Dispersion correction | -0.027590530 | Eh |
Report data
This HTML file
