GENERAL INFO
| Title: | pyribenzoxim_CONF88_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429506 |
| 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 | 1.368917 |
| O1 | C34 | 1.345713 |
| O2 | C35 | 1.344551 |
| O2 | C19 | 1.366896 |
| O3 | N9 | 1.382993 |
| O3 | C23 | 1.342665 |
| O4 | C23 | 1.197022 |
| O5 | C42 | 1.423278 |
| O5 | C36 | 1.321527 |
| O6 | C37 | 1.321858 |
| O6 | C43 | 1.423856 |
| O7 | C38 | 1.321589 |
| O7 | C44 | 1.424485 |
| O8 | C39 | 1.323830 |
| O8 | C45 | 1.423608 |
| N9 | C15 | 1.273694 |
| N10 | C36 | 1.328315 |
| N10 | C34 | 1.310355 |
| N11 | C35 | 1.313014 |
| N11 | C37 | 1.324736 |
| N12 | C38 | 1.327291 |
| N12 | C34 | 1.311894 |
| N13 | C35 | 1.309826 |
| N13 | C39 | 1.326957 |
| C14 | C19 | 1.388647 |
| C14 | C18 | 1.398707 |
| C14 | C23 | 1.487457 |
| C15 | C16 | 1.480644 |
| C15 | C17 | 1.480067 |
| C16 | C26 | 1.393017 |
| C16 | C24 | 1.391867 |
| C17 | C27 | 1.394507 |
| C17 | C25 | 1.397620 |
| C18 | C20 | 1.380640 |
| C19 | C21 | 1.387153 |
| C20 | C22 | 1.388080 |
| C20 | H46 | 1.081934 |
| C21 | C22 | 1.382367 |
| C21 | H47 | 1.080482 |
| C22 | H48 | 1.081565 |
| C24 | C28 | 1.385842 |
| C24 | H49 | 1.081325 |
| C25 | C29 | 1.383567 |
| C25 | H50 | 1.081998 |
| C26 | C30 | 1.386523 |
| C26 | H51 | 1.082933 |
| C27 | H52 | 1.082011 |
| C27 | C31 | 1.387790 |
| C28 | H53 | 1.082267 |
| C28 | C32 | 1.387652 |
| C29 | H54 | 1.082270 |
| C29 | C33 | 1.390529 |
| C30 | H55 | 1.082319 |
| C30 | C32 | 1.387455 |
| C31 | H56 | 1.082275 |
| C31 | C33 | 1.386597 |
| C32 | H57 | 1.082073 |
| C33 | H58 | 1.082332 |
| C36 | C40 | 1.385938 |
| C37 | C41 | 1.389729 |
| C38 | C40 | 1.389858 |
| C39 | C41 | 1.385738 |
| C40 | H59 | 1.080724 |
| C41 | H60 | 1.080581 |
| C42 | H63 | 1.091281 |
| C42 | H61 | 1.089008 |
| C42 | H62 | 1.086962 |
| C43 | H66 | 1.087106 |
| C43 | H64 | 1.090884 |
| C43 | H65 | 1.089952 |
| C44 | H69 | 1.090581 |
| C44 | H68 | 1.090861 |
| C44 | H67 | 1.087341 |
| C45 | H70 | 1.090377 |
| C45 | H71 | 1.090466 |
| C45 | H72 | 1.087084 |
Solvation input
| CPCM Dielectric | -0.04466026Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| 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 | -2111.36662716 | Eh |
| Nuclear Repulsion | 5759.91319286 | Eh |
| Electronic Energy | -7871.27982001 | Eh |
| One Electron Energy | -14349.23051153 | Eh |
| Two Electron Energy | 6477.95069152 | Eh |
| Potential Energy | -4214.25704406 | Eh |
| Kinetic Energy | 2102.89041691 | Eh |
| Virial Ratio | 2.00403074 | |
| Dispersion correction | -0.048337278 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.83767 | 4.17284 | 1.33517 |
| y | 14.10436 | -12.02988 | 2.07448 |
| z | -7.67146 | 6.21652 | -1.45494 |
| μ [Debye] | 7.27995 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2111.36662716 | Eh |
| Final Single Point Energy | -2111.41496443 | |
| CPCM Dielectric | -0.04466026 | Eh |
| Nuclear Repulsion | 5759.91319286 | Eh |
| Dispersion correction | -0.048337278 | Eh |
Report data
This HTML file
