GENERAL INFO
| Title: | cyclopyrimorate_CONF12_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/375398 |
| 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 | 1.722062 |
| O2 | C23 | 1.332346 |
| O2 | C13 | 1.388313 |
| O3 | C22 | 1.410206 |
| O3 | C21 | 1.410762 |
| O4 | C25 | 1.353881 |
| O4 | C24 | 1.368663 |
| O5 | C24 | 1.210349 |
| N6 | C19 | 1.454955 |
| N6 | C20 | 1.456249 |
| N6 | C24 | 1.333137 |
| N7 | N8 | 1.320002 |
| N7 | C23 | 1.304620 |
| N8 | C27 | 1.301501 |
| C9 | C11 | 1.495875 |
| C9 | C12 | 1.487160 |
| C9 | H28 | 1.085373 |
| C9 | C10 | 1.504000 |
| C10 | C11 | 1.495370 |
| C10 | H30 | 1.082496 |
| C10 | H29 | 1.082476 |
| C11 | H31 | 1.082490 |
| C11 | H32 | 1.082783 |
| C12 | C14 | 1.391286 |
| C12 | C13 | 1.391604 |
| C13 | C15 | 1.388885 |
| C14 | C16 | 1.386814 |
| C14 | H33 | 1.082430 |
| C15 | C18 | 1.497996 |
| C15 | C17 | 1.392219 |
| C16 | H34 | 1.082396 |
| C16 | C17 | 1.385913 |
| C17 | H35 | 1.083176 |
| C18 | H38 | 1.089032 |
| C18 | H36 | 1.092304 |
| C18 | H37 | 1.090991 |
| C19 | H39 | 1.094339 |
| C19 | C21 | 1.517124 |
| C19 | H40 | 1.087246 |
| C20 | C22 | 1.517854 |
| C20 | H42 | 1.094333 |
| C20 | H41 | 1.086037 |
| C21 | H43 | 1.090948 |
| C21 | H44 | 1.098845 |
| C22 | H45 | 1.091095 |
| C22 | H46 | 1.098899 |
| C23 | C25 | 1.408851 |
| C25 | C26 | 1.360553 |
| C26 | C27 | 1.398901 |
| C26 | H47 | 1.081501 |
Solvation input
| CPCM Dielectric | -0.03509421Eh |
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 | -1661.50602040 | Eh |
| Nuclear Repulsion | 2705.54597084 | Eh |
| Electronic Energy | -4367.05199124 | Eh |
| One Electron Energy | -7652.14169605 | Eh |
| Two Electron Energy | 3285.08970481 | Eh |
| Potential Energy | -3317.29997736 | Eh |
| Kinetic Energy | 1655.79395696 | Eh |
| Virial Ratio | 2.00344974 | |
| Dispersion correction | -0.025206993 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.01786 | -28.51986 | 1.49800 |
| y | 0.66331 | 1.48239 | 2.14569 |
| z | 0.11651 | 0.72981 | 0.84632 |
| μ [Debye] | 6.99075 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1661.5060204 | Eh |
| Final Single Point Energy | -1661.53122739 | |
| CPCM Dielectric | -0.03509421 | Eh |
| Nuclear Repulsion | 2705.54597084 | Eh |
| Dispersion correction | -0.025206993 | Eh |
Report data
This HTML file
