GENERAL INFO
| Title: | pyribenzoxim_CONF76_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429498 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C32H27N5O8 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C18 | 1.375080 |
| O1 | C34 | 1.348157 |
| O2 | C19 | 1.377317 |
| O2 | C35 | 1.352512 |
| O3 | C23 | 1.337874 |
| O3 | N9 | 1.387581 |
| O4 | C23 | 1.198318 |
| O5 | C36 | 1.324066 |
| O5 | C42 | 1.425109 |
| O6 | C43 | 1.426848 |
| O6 | C37 | 1.321371 |
| O7 | C38 | 1.323701 |
| O7 | C44 | 1.425566 |
| O8 | C39 | 1.323719 |
| O8 | C45 | 1.425772 |
| N9 | C15 | 1.276670 |
| N10 | C36 | 1.327200 |
| N10 | C34 | 1.309351 |
| N11 | C37 | 1.328109 |
| N11 | C35 | 1.309118 |
| N12 | C38 | 1.327699 |
| N12 | C34 | 1.315256 |
| N13 | C35 | 1.313457 |
| N13 | C39 | 1.328729 |
| C14 | C19 | 1.394109 |
| C14 | C23 | 1.488854 |
| C14 | C18 | 1.381916 |
| C15 | C16 | 1.475808 |
| C15 | C17 | 1.477988 |
| C16 | C24 | 1.394092 |
| C16 | C26 | 1.393268 |
| C17 | C27 | 1.394315 |
| C17 | C25 | 1.395095 |
| C18 | C20 | 1.385922 |
| C19 | C21 | 1.377676 |
| C20 | H46 | 1.080982 |
| C20 | C22 | 1.382964 |
| C21 | H47 | 1.081509 |
| C21 | C22 | 1.390170 |
| C22 | H48 | 1.080959 |
| C24 | H49 | 1.082241 |
| C24 | C28 | 1.385448 |
| C25 | H50 | 1.082047 |
| C25 | C29 | 1.385920 |
| C26 | H51 | 1.082097 |
| C26 | C30 | 1.386495 |
| C27 | H52 | 1.082424 |
| C27 | C31 | 1.386464 |
| C28 | C32 | 1.387824 |
| C28 | H53 | 1.081671 |
| C29 | H54 | 1.081797 |
| C29 | C33 | 1.389079 |
| C30 | H55 | 1.081325 |
| C30 | C32 | 1.388184 |
| C31 | C33 | 1.388721 |
| C31 | H56 | 1.081677 |
| C32 | H57 | 1.081938 |
| C33 | H58 | 1.081899 |
| C36 | C40 | 1.386613 |
| C37 | C41 | 1.386926 |
| C38 | C40 | 1.389004 |
| C39 | C41 | 1.389555 |
| C40 | H59 | 1.080178 |
| C41 | H60 | 1.080199 |
| C42 | H62 | 1.086279 |
| C42 | H61 | 1.089349 |
| C42 | H63 | 1.090028 |
| C43 | H66 | 1.085882 |
| C43 | H65 | 1.090169 |
| C43 | H64 | 1.089774 |
| C44 | H67 | 1.089489 |
| C44 | H69 | 1.086343 |
| C44 | H68 | 1.089571 |
| C45 | H72 | 1.086357 |
| C45 | H71 | 1.089548 |
| C45 | H70 | 1.089496 |
Solvation input
| CPCM Dielectric | -0.05496258Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2111.36029249 | Eh |
| Nuclear Repulsion | 5837.07520165 | Eh |
| Electronic Energy | -7948.43549413 | Eh |
| One Electron Energy | -14503.00368390 | Eh |
| Two Electron Energy | 6554.56818976 | Eh |
| Potential Energy | -4214.21959880 | Eh |
| Kinetic Energy | 2102.85930631 | Eh |
| Virial Ratio | 2.00404258 | |
| Dispersion correction | -0.051143189 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.93624 | 9.81810 | -1.11814 |
| y | 9.43050 | -8.94456 | 0.48594 |
| z | 10.88020 | -7.46687 | 3.41333 |
| μ [Debye] | 9.21282 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2111.36029249 | Eh |
| Final Single Point Energy | -2111.41143568 | |
| CPCM Dielectric | -0.05496258 | Eh |
| Nuclear Repulsion | 5837.07520165 | Eh |
| Dispersion correction | -0.051143189 | Eh |
Report data
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