GENERAL INFO
| Title: | Fenpyroximate_E_CONF39_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346305 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C20H19N3O4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C9 | 1.336471 |
| O1 | C15 | 1.372877 |
| O2 | N7 | 1.363764 |
| O2 | C16 | 1.412646 |
| O3 | C27 | 1.326139 |
| O3 | H46 | 0.969387 |
| O4 | C27 | 1.208712 |
| N5 | C9 | 1.338809 |
| N5 | C12 | 1.443293 |
| N5 | N6 | 1.339312 |
| N6 | C10 | 1.313148 |
| N7 | C13 | 1.272223 |
| C8 | C9 | 1.390361 |
| C8 | C13 | 1.446537 |
| C8 | C10 | 1.419112 |
| C10 | C11 | 1.487195 |
| C11 | H30 | 1.090843 |
| C11 | H29 | 1.089002 |
| C11 | H28 | 1.091564 |
| C12 | H31 | 1.085805 |
| C12 | H33 | 1.089712 |
| C12 | H32 | 1.087667 |
| C13 | H34 | 1.085122 |
| C14 | C18 | 1.392013 |
| C14 | C17 | 1.391918 |
| C14 | C16 | 1.498528 |
| C15 | C23 | 1.386253 |
| C15 | C22 | 1.388188 |
| C16 | H35 | 1.096836 |
| C16 | H36 | 1.094939 |
| C17 | H37 | 1.083255 |
| C17 | C20 | 1.382005 |
| C18 | C21 | 1.385267 |
| C18 | H38 | 1.081901 |
| C19 | C21 | 1.393493 |
| C19 | C20 | 1.393444 |
| C19 | C27 | 1.480640 |
| C20 | H39 | 1.081891 |
| C21 | H40 | 1.081436 |
| C22 | H41 | 1.082640 |
| C22 | C24 | 1.384935 |
| C23 | H42 | 1.081896 |
| C23 | C25 | 1.389910 |
| C24 | C26 | 1.389303 |
| C24 | H43 | 1.082395 |
| C25 | H44 | 1.082377 |
| C25 | C26 | 1.386360 |
| C26 | H45 | 1.081926 |
Solvation input
| CPCM Dielectric | -0.03543056Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1238.79146366 | Eh |
| Nuclear Repulsion | 2457.96090292 | Eh |
| Electronic Energy | -3696.75236659 | Eh |
| One Electron Energy | -6572.59705421 | Eh |
| Two Electron Energy | 2875.84468763 | Eh |
| Potential Energy | -2472.42058331 | Eh |
| Kinetic Energy | 1233.62911964 | Eh |
| Virial Ratio | 2.00418468 | |
| Dispersion correction | -0.025898252 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.08320 | -10.37925 | 0.70395 |
| y | -1.74054 | 1.30193 | -0.43861 |
| z | 2.78034 | -3.01650 | -0.23616 |
| μ [Debye] | 2.19200 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1238.79146366 | Eh |
| Final Single Point Energy | -1238.81736191 | |
| CPCM Dielectric | -0.03543056 | Eh |
| Nuclear Repulsion | 2457.96090292 | Eh |
| Dispersion correction | -0.025898252 | Eh |
Report data
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