GENERAL INFO
| Title: | pyribenzoxim_CONF98_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429496 |
| 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 | 1.371913 |
| O1 | C34 | 1.348712 |
| O2 | C35 | 1.348929 |
| O2 | C19 | 1.376228 |
| O3 | N9 | 1.386189 |
| O3 | C23 | 1.341125 |
| O4 | C23 | 1.199741 |
| O5 | C42 | 1.424089 |
| O5 | C36 | 1.324229 |
| O6 | C37 | 1.325010 |
| O6 | C43 | 1.427295 |
| O7 | C38 | 1.326309 |
| O7 | C44 | 1.424298 |
| O8 | C45 | 1.425904 |
| O8 | C39 | 1.322913 |
| N9 | C15 | 1.276685 |
| N10 | C34 | 1.313444 |
| N10 | C36 | 1.326208 |
| N11 | C37 | 1.326516 |
| N11 | C35 | 1.310022 |
| N12 | C34 | 1.309237 |
| N12 | C38 | 1.326610 |
| N13 | C35 | 1.312770 |
| N13 | C39 | 1.328434 |
| C14 | C23 | 1.486678 |
| C14 | C19 | 1.400166 |
| C14 | C18 | 1.386652 |
| C15 | C17 | 1.479362 |
| C15 | C16 | 1.476993 |
| C16 | C26 | 1.390899 |
| C16 | C24 | 1.393374 |
| C17 | C25 | 1.397293 |
| C17 | C27 | 1.395381 |
| C18 | C20 | 1.386917 |
| C19 | C21 | 1.377197 |
| C20 | H46 | 1.080831 |
| C20 | C22 | 1.380757 |
| C21 | H47 | 1.081490 |
| C21 | C22 | 1.389733 |
| C22 | H48 | 1.081019 |
| C24 | C28 | 1.385781 |
| C24 | H49 | 1.082796 |
| C25 | H50 | 1.081827 |
| C25 | C29 | 1.384397 |
| C26 | H51 | 1.080685 |
| C26 | C30 | 1.385716 |
| C27 | C31 | 1.387431 |
| C27 | H52 | 1.081906 |
| C28 | C32 | 1.388333 |
| C28 | H53 | 1.081791 |
| C29 | C33 | 1.390419 |
| C29 | H54 | 1.082001 |
| C30 | H55 | 1.082183 |
| C30 | C32 | 1.387755 |
| C31 | C33 | 1.387280 |
| C31 | H56 | 1.082096 |
| C32 | H57 | 1.081639 |
| C33 | H58 | 1.081984 |
| C36 | C40 | 1.388471 |
| C37 | C41 | 1.385063 |
| C38 | C40 | 1.384484 |
| C39 | C41 | 1.390876 |
| C40 | H59 | 1.080117 |
| C41 | H60 | 1.080336 |
| C42 | H61 | 1.089729 |
| C42 | H63 | 1.089830 |
| C42 | H62 | 1.086346 |
| C43 | H64 | 1.089055 |
| C43 | H65 | 1.090281 |
| C43 | H66 | 1.086566 |
| C44 | H67 | 1.089511 |
| C44 | H68 | 1.090281 |
| C44 | H69 | 1.086416 |
| C45 | H72 | 1.089618 |
| C45 | H70 | 1.089922 |
| C45 | H71 | 1.086533 |
Solvation input
| CPCM Dielectric | -0.05574337Eh |
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 | -2111.35986814 | Eh |
| Nuclear Repulsion | 5793.16237298 | Eh |
| Electronic Energy | -7904.52224112 | Eh |
| One Electron Energy | -14415.75749058 | Eh |
| Two Electron Energy | 6511.23524946 | Eh |
| Potential Energy | -4214.22216256 | Eh |
| Kinetic Energy | 2102.86229442 | Eh |
| Virial Ratio | 2.00404096 | |
| Dispersion correction | -0.049390958 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.96433 | 12.15433 | -1.81000 |
| y | -0.84254 | -1.25518 | -2.09772 |
| z | -10.07901 | 8.31218 | -1.76683 |
| μ [Debye] | 8.35251 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2111.35986814 | Eh |
| Final Single Point Energy | -2111.4092591 | |
| CPCM Dielectric | -0.05574337 | Eh |
| Nuclear Repulsion | 5793.16237298 | Eh |
| Dispersion correction | -0.049390958 | Eh |
Report data
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