GENERAL INFO
| Title: | cyclopyrimorate_CONF10_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/375400 |
| 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 | 1.722507 |
| O2 | C23 | 1.331325 |
| O2 | C13 | 1.384041 |
| O3 | C22 | 1.410622 |
| O3 | C21 | 1.411921 |
| O4 | C25 | 1.352276 |
| O4 | C24 | 1.371961 |
| O5 | C24 | 1.209158 |
| N6 | C19 | 1.456440 |
| N6 | C20 | 1.458438 |
| N6 | C24 | 1.335917 |
| N7 | N8 | 1.321628 |
| N7 | C23 | 1.303218 |
| N8 | C27 | 1.301492 |
| C9 | H28 | 1.086406 |
| C9 | C11 | 1.499185 |
| C9 | C10 | 1.496853 |
| C9 | C12 | 1.487927 |
| C10 | C11 | 1.497186 |
| C10 | H30 | 1.082353 |
| C10 | H29 | 1.083180 |
| C11 | H32 | 1.083451 |
| C11 | H31 | 1.082783 |
| C12 | C13 | 1.391382 |
| C12 | C14 | 1.391241 |
| C13 | C15 | 1.389295 |
| C14 | H33 | 1.083030 |
| C14 | C16 | 1.386708 |
| C15 | C18 | 1.498451 |
| C15 | C17 | 1.392142 |
| C16 | H34 | 1.082359 |
| C16 | C17 | 1.386757 |
| C17 | H35 | 1.083248 |
| C18 | H36 | 1.089052 |
| C18 | H38 | 1.092180 |
| C18 | H37 | 1.091093 |
| C19 | H39 | 1.092844 |
| C19 | H40 | 1.087277 |
| C19 | C21 | 1.518020 |
| C20 | C22 | 1.519669 |
| C20 | H42 | 1.092685 |
| C20 | H41 | 1.086222 |
| C21 | H44 | 1.099703 |
| C21 | H43 | 1.091120 |
| C22 | H45 | 1.091116 |
| C22 | H46 | 1.099517 |
| C23 | C25 | 1.409074 |
| C25 | C26 | 1.359925 |
| C26 | C27 | 1.400480 |
| C26 | H47 | 1.081458 |
Solvation input
| CPCM Dielectric | -0.03514323Eh |
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 | -1661.50381263 | Eh |
| Nuclear Repulsion | 2780.20971872 | Eh |
| Electronic Energy | -4441.71353135 | Eh |
| One Electron Energy | -7800.68610141 | Eh |
| Two Electron Energy | 3358.97257006 | Eh |
| Potential Energy | -3317.30308646 | Eh |
| Kinetic Energy | 1655.79927383 | Eh |
| Virial Ratio | 2.00344519 | |
| Dispersion correction | -0.028010879 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.11195 | -33.63129 | 1.48066 |
| y | -0.72973 | 2.30156 | 1.57184 |
| z | -9.96510 | 8.20881 | -1.75629 |
| μ [Debye] | 7.07496 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1661.50381263 | Eh |
| Final Single Point Energy | -1661.53182351 | |
| CPCM Dielectric | -0.03514323 | Eh |
| Nuclear Repulsion | 2780.20971872 | Eh |
| Dispersion correction | -0.028010879 | Eh |
Report data
This HTML file
