GENERAL INFO
| Title: | Fenpyroximate_E_CONF67_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346284 |
| 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 | 1.336552 |
| O1 | C15 | 1.372399 |
| O2 | C16 | 1.406961 |
| O2 | N7 | 1.366933 |
| O3 | H46 | 0.969463 |
| O3 | C27 | 1.326455 |
| O4 | C27 | 1.208810 |
| N5 | C9 | 1.338972 |
| N5 | C12 | 1.443038 |
| N5 | N6 | 1.339822 |
| N6 | C10 | 1.312676 |
| N7 | C13 | 1.272099 |
| C8 | C9 | 1.390186 |
| C8 | C13 | 1.446996 |
| C8 | C10 | 1.419217 |
| C10 | C11 | 1.486950 |
| C11 | H28 | 1.091425 |
| C11 | H29 | 1.089027 |
| C11 | H30 | 1.091025 |
| C12 | H33 | 1.085750 |
| C12 | H31 | 1.087660 |
| C12 | H32 | 1.089941 |
| C13 | H34 | 1.085133 |
| C14 | C17 | 1.390800 |
| C14 | C16 | 1.503631 |
| C14 | C18 | 1.392453 |
| C15 | C23 | 1.385800 |
| C15 | C22 | 1.388619 |
| C16 | H35 | 1.093943 |
| C16 | H36 | 1.093014 |
| C17 | C20 | 1.384327 |
| C17 | H37 | 1.083540 |
| C18 | C21 | 1.383317 |
| C18 | H38 | 1.082524 |
| C19 | C20 | 1.393725 |
| C19 | C21 | 1.393384 |
| C19 | C27 | 1.480725 |
| C20 | H39 | 1.081351 |
| C21 | H40 | 1.082105 |
| C22 | C24 | 1.384944 |
| C22 | H41 | 1.083004 |
| C23 | C25 | 1.389804 |
| C23 | H42 | 1.082268 |
| C24 | H43 | 1.082432 |
| C24 | C26 | 1.389528 |
| C25 | H44 | 1.082351 |
| C25 | C26 | 1.386563 |
| C26 | H45 | 1.082003 |
Solvation input
| CPCM Dielectric | -0.03729695Eh |
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 | -1238.79225738 | Eh |
| Nuclear Repulsion | 2372.18520801 | Eh |
| Electronic Energy | -3610.97746539 | Eh |
| One Electron Energy | -6401.31244523 | Eh |
| Two Electron Energy | 2790.33497984 | Eh |
| Potential Energy | -2472.42127052 | Eh |
| Kinetic Energy | 1233.62901314 | Eh |
| Virial Ratio | 2.00418541 | |
| Dispersion correction | -0.022940852 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.71858 | -10.42590 | 0.29268 |
| y | -3.02040 | 1.79164 | -1.22875 |
| z | 4.44676 | -2.94737 | 1.49940 |
| μ [Debye] | 4.98327 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1238.79225738 | Eh |
| Final Single Point Energy | -1238.81519823 | |
| CPCM Dielectric | -0.03729695 | Eh |
| Nuclear Repulsion | 2372.18520801 | Eh |
| Dispersion correction | -0.022940852 | Eh |
Report data
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