GENERAL INFO
| Title: | Fenpyroximate_E_CONF37_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346306 |
| 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 | 1.339471 |
| O1 | C15 | 1.374624 |
| O2 | N7 | 1.363981 |
| O2 | C16 | 1.418272 |
| O3 | H46 | 0.969505 |
| O3 | C27 | 1.326847 |
| O4 | C27 | 1.208719 |
| N5 | C9 | 1.341870 |
| N5 | C12 | 1.442743 |
| N5 | N6 | 1.338041 |
| N6 | C10 | 1.313669 |
| N7 | C13 | 1.272248 |
| C8 | C9 | 1.385523 |
| C8 | C13 | 1.448078 |
| C8 | C10 | 1.418453 |
| C10 | C11 | 1.486732 |
| C11 | H28 | 1.090993 |
| C11 | H30 | 1.091494 |
| C11 | H29 | 1.089002 |
| C12 | H31 | 1.090007 |
| C12 | H33 | 1.086095 |
| C12 | H32 | 1.088223 |
| C13 | H34 | 1.085288 |
| C14 | C18 | 1.388254 |
| C14 | C16 | 1.499665 |
| C14 | C17 | 1.394151 |
| C15 | C23 | 1.386865 |
| C15 | C22 | 1.387637 |
| C16 | H35 | 1.093337 |
| C16 | H36 | 1.094632 |
| C17 | C20 | 1.380614 |
| C17 | H37 | 1.083222 |
| C18 | C21 | 1.386511 |
| C18 | H38 | 1.083223 |
| C19 | C21 | 1.391663 |
| C19 | C20 | 1.395102 |
| C19 | C27 | 1.480478 |
| C20 | H39 | 1.081983 |
| C21 | H40 | 1.081313 |
| C22 | H41 | 1.082767 |
| C22 | C24 | 1.385442 |
| C23 | C25 | 1.389777 |
| C23 | H42 | 1.083018 |
| C24 | C26 | 1.389287 |
| C24 | H43 | 1.082625 |
| C25 | H44 | 1.082423 |
| C25 | C26 | 1.386842 |
| C26 | H45 | 1.081960 |
Solvation input
| CPCM Dielectric | -0.03643044Eh |
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 | -1238.79050021 | Eh |
| Nuclear Repulsion | 2490.21578346 | Eh |
| Electronic Energy | -3729.00628368 | Eh |
| One Electron Energy | -6637.62452267 | Eh |
| Two Electron Energy | 2908.61823899 | Eh |
| Potential Energy | -2472.42229945 | Eh |
| Kinetic Energy | 1233.63179923 | Eh |
| Virial Ratio | 2.00418172 | |
| Dispersion correction | -0.027677203 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.02909 | -10.12880 | -0.09971 |
| y | -3.92929 | 2.76630 | -1.16299 |
| z | 4.39345 | -3.29635 | 1.09710 |
| μ [Debye] | 4.07174 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1238.79050021 | Eh |
| Final Single Point Energy | -1238.81817742 | |
| CPCM Dielectric | -0.03643044 | Eh |
| Nuclear Repulsion | 2490.21578346 | Eh |
| Dispersion correction | -0.027677203 | Eh |
Report data
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