GENERAL INFO
| Title: | cyclopyrimorate_CONF83_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/375374 |
| 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 | 1.723018 |
| O2 | C23 | 1.333798 |
| O2 | C13 | 1.386596 |
| O3 | C22 | 1.410865 |
| O3 | C21 | 1.411299 |
| O4 | C24 | 1.370590 |
| O4 | C25 | 1.352152 |
| O5 | C24 | 1.209047 |
| N6 | C19 | 1.456294 |
| N6 | C20 | 1.457840 |
| N6 | C24 | 1.335912 |
| N7 | N8 | 1.319161 |
| N7 | C23 | 1.305057 |
| N8 | C27 | 1.302032 |
| C9 | H28 | 1.086364 |
| C9 | C10 | 1.494725 |
| C9 | C12 | 1.487714 |
| C9 | C11 | 1.503326 |
| C10 | H30 | 1.082208 |
| C10 | H29 | 1.082916 |
| C10 | C11 | 1.495851 |
| C11 | H32 | 1.082628 |
| C11 | H31 | 1.082234 |
| C12 | C14 | 1.390862 |
| C12 | C13 | 1.391609 |
| C13 | C15 | 1.388685 |
| C14 | C16 | 1.387215 |
| C14 | H33 | 1.082666 |
| C15 | C17 | 1.392713 |
| C15 | C18 | 1.497797 |
| C16 | H34 | 1.082442 |
| C16 | C17 | 1.386313 |
| C17 | H35 | 1.083286 |
| C18 | H38 | 1.090869 |
| C18 | H36 | 1.091980 |
| C18 | H37 | 1.088990 |
| C19 | H39 | 1.093155 |
| C19 | H40 | 1.087054 |
| C19 | C21 | 1.518054 |
| C20 | H41 | 1.085946 |
| C20 | C22 | 1.518751 |
| C20 | H42 | 1.093171 |
| C21 | H44 | 1.099454 |
| C21 | H43 | 1.091184 |
| C22 | H45 | 1.091156 |
| C22 | H46 | 1.099874 |
| C23 | C25 | 1.407622 |
| C25 | C26 | 1.362750 |
| C26 | H47 | 1.081110 |
| C26 | C27 | 1.398322 |
Solvation input
| CPCM Dielectric | -0.03359090Eh |
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 | -1661.50331482 | Eh |
| Nuclear Repulsion | 2741.54074351 | Eh |
| Electronic Energy | -4403.04405833 | Eh |
| One Electron Energy | -7723.38513817 | Eh |
| Two Electron Energy | 3320.34107985 | Eh |
| Potential Energy | -3317.29429904 | Eh |
| Kinetic Energy | 1655.79098422 | Eh |
| Virial Ratio | 2.00344991 | |
| Dispersion correction | -0.026527280 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.33026 | -30.70929 | 1.62096 |
| y | -1.50034 | 3.12156 | 1.62122 |
| z | -5.72321 | 4.38023 | -1.34298 |
| μ [Debye] | 6.75348 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1661.50331482 | Eh |
| Final Single Point Energy | -1661.5298421 | |
| CPCM Dielectric | -0.0335909 | Eh |
| Nuclear Repulsion | 2741.54074351 | Eh |
| Dispersion correction | -0.026527280 | Eh |
Report data
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