GENERAL INFO
| Title: | pyribenzoxim_CONF97_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429500 |
| 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 | 1.368900 |
| O1 | C34 | 1.345296 |
| O2 | C35 | 1.346196 |
| O2 | C19 | 1.372166 |
| O3 | N9 | 1.382752 |
| O3 | C23 | 1.343651 |
| O4 | C23 | 1.197141 |
| O5 | C42 | 1.422985 |
| O5 | C36 | 1.322262 |
| O6 | C37 | 1.323610 |
| O6 | C43 | 1.426030 |
| O7 | C38 | 1.324400 |
| O7 | C44 | 1.422261 |
| O8 | C45 | 1.424578 |
| O8 | C39 | 1.320928 |
| N9 | C15 | 1.273956 |
| N10 | C34 | 1.313317 |
| N10 | C36 | 1.325235 |
| N11 | C37 | 1.325525 |
| N11 | C35 | 1.310133 |
| N12 | C34 | 1.310610 |
| N12 | C38 | 1.326553 |
| N13 | C35 | 1.311985 |
| N13 | C39 | 1.327631 |
| C14 | C23 | 1.486853 |
| C14 | C19 | 1.399645 |
| C14 | C18 | 1.386277 |
| C15 | C16 | 1.478552 |
| C15 | C17 | 1.479902 |
| C16 | C24 | 1.392894 |
| C16 | C26 | 1.390905 |
| C17 | C27 | 1.397067 |
| C17 | C25 | 1.394394 |
| C18 | C20 | 1.387555 |
| C19 | C21 | 1.377484 |
| C20 | H46 | 1.081052 |
| C20 | C22 | 1.381053 |
| C21 | H47 | 1.081752 |
| C21 | C22 | 1.389536 |
| C22 | H48 | 1.081432 |
| C24 | C28 | 1.385903 |
| C24 | H49 | 1.082930 |
| C25 | C29 | 1.387234 |
| C25 | H50 | 1.082071 |
| C26 | H51 | 1.081026 |
| C26 | C30 | 1.385838 |
| C27 | H52 | 1.081882 |
| C27 | C31 | 1.383988 |
| C28 | C32 | 1.387883 |
| C28 | H53 | 1.082120 |
| C29 | C33 | 1.386858 |
| C29 | H54 | 1.082060 |
| C30 | H55 | 1.082415 |
| C30 | C32 | 1.387565 |
| C31 | H56 | 1.082174 |
| C31 | C33 | 1.389880 |
| C32 | H57 | 1.081954 |
| C33 | H58 | 1.082243 |
| C36 | C40 | 1.389116 |
| C37 | C41 | 1.385693 |
| C38 | C40 | 1.385306 |
| C39 | C41 | 1.391951 |
| C40 | H59 | 1.080135 |
| C41 | H60 | 1.080245 |
| C42 | H62 | 1.090738 |
| C42 | H61 | 1.090089 |
| C42 | H63 | 1.087227 |
| C43 | H66 | 1.090289 |
| C43 | H64 | 1.091125 |
| C43 | H65 | 1.087283 |
| C44 | H67 | 1.090257 |
| C44 | H68 | 1.090844 |
| C44 | H69 | 1.087116 |
| C45 | H70 | 1.090028 |
| C45 | H71 | 1.090261 |
| C45 | H72 | 1.087033 |
Solvation input
| CPCM Dielectric | -0.04565211Eh |
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 | -2111.36663490 | Eh |
| Nuclear Repulsion | 5792.96394607 | Eh |
| Electronic Energy | -7904.33058097 | Eh |
| One Electron Energy | -14414.99420707 | Eh |
| Two Electron Energy | 6510.66362610 | Eh |
| Potential Energy | -4214.27715402 | Eh |
| Kinetic Energy | 2102.91051912 | Eh |
| Virial Ratio | 2.00402115 | |
| Dispersion correction | -0.049289419 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.58408 | 11.99927 | -1.58481 |
| y | -0.97272 | -0.97772 | -1.95045 |
| z | -10.23078 | 8.58308 | -1.64770 |
| μ [Debye] | 7.63843 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2111.3666349 | Eh |
| Final Single Point Energy | -2111.41592432 | |
| CPCM Dielectric | -0.04565211 | Eh |
| Nuclear Repulsion | 5792.96394607 | Eh |
| Dispersion correction | -0.049289419 | Eh |
Report data
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