GENERAL INFO
| Title: | cyclopyrimorate_CONF4_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/293455 |
| 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 | 1.722573 |
| O2 | C13 | 1.387151 |
| O2 | C23 | 1.332405 |
| O3 | C21 | 1.411949 |
| O3 | C22 | 1.410484 |
| O4 | C24 | 1.371190 |
| O4 | C25 | 1.351949 |
| O5 | C24 | 1.209250 |
| N6 | C20 | 1.457978 |
| N6 | C19 | 1.456309 |
| N6 | C24 | 1.335676 |
| N7 | N8 | 1.320974 |
| N7 | C23 | 1.303485 |
| N8 | C27 | 1.301372 |
| C9 | C10 | 1.502843 |
| C9 | C11 | 1.495404 |
| C9 | C12 | 1.487683 |
| C9 | H28 | 1.086403 |
| C10 | C11 | 1.496359 |
| C10 | H29 | 1.082931 |
| C10 | H30 | 1.082628 |
| C11 | H32 | 1.082850 |
| C11 | H31 | 1.082434 |
| C12 | C13 | 1.391236 |
| C12 | C14 | 1.391029 |
| C13 | C15 | 1.389941 |
| C14 | C16 | 1.386481 |
| C14 | H33 | 1.082580 |
| C15 | C18 | 1.497742 |
| C15 | C17 | 1.392642 |
| C16 | C17 | 1.385968 |
| C16 | H34 | 1.082380 |
| C17 | H35 | 1.083298 |
| C18 | H37 | 1.092015 |
| C18 | H38 | 1.090452 |
| C18 | H36 | 1.089069 |
| C19 | C21 | 1.518971 |
| C19 | H39 | 1.092777 |
| C19 | H40 | 1.087155 |
| C20 | C22 | 1.518660 |
| C20 | H42 | 1.092835 |
| C20 | H41 | 1.086074 |
| C21 | H44 | 1.099440 |
| C21 | H43 | 1.091142 |
| C22 | H46 | 1.099890 |
| C22 | H45 | 1.091281 |
| C23 | C25 | 1.410568 |
| C25 | C26 | 1.360652 |
| C26 | C27 | 1.399692 |
| C26 | H47 | 1.081637 |
Solvation input
| CPCM Dielectric | -0.03445261Eh |
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 | -1661.50458178 | Eh |
| Nuclear Repulsion | 2767.60422767 | Eh |
| Electronic Energy | -4429.10880945 | Eh |
| One Electron Energy | -7775.67766144 | Eh |
| Two Electron Energy | 3346.56885199 | Eh |
| Potential Energy | -3317.29396568 | Eh |
| Kinetic Energy | 1655.78938390 | Eh |
| Virial Ratio | 2.00345165 | |
| Dispersion correction | -0.027033672 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.80944 | -32.06378 | 1.74565 |
| y | -2.34791 | 4.09864 | 1.75073 |
| z | -1.24252 | 0.13291 | -1.10961 |
| μ [Debye] | 6.88805 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1661.50458178 | Eh |
| CPCM Dielectric | -0.03445261 | Eh |
| Nuclear Repulsion | 2767.60422767 | Eh |
| Dispersion correction | -0.027033672 | Eh |
Report data
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