GENERAL INFO
| Title: | pyribenzoxim_CONF4_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429515 |
| 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 | 1.368377 |
| O1 | C34 | 1.347872 |
| O2 | C19 | 1.367086 |
| O2 | C35 | 1.347235 |
| O3 | C23 | 1.343317 |
| O3 | N9 | 1.380034 |
| O4 | C23 | 1.196463 |
| O5 | C36 | 1.321292 |
| O5 | C42 | 1.421949 |
| O6 | C37 | 1.321430 |
| O6 | C43 | 1.424363 |
| O7 | C38 | 1.320009 |
| O7 | C44 | 1.424604 |
| O8 | C45 | 1.424289 |
| O8 | C39 | 1.319838 |
| N9 | C15 | 1.274057 |
| N10 | C36 | 1.327646 |
| N10 | C34 | 1.313206 |
| N11 | C37 | 1.326693 |
| N11 | C35 | 1.311292 |
| N12 | C34 | 1.310272 |
| N12 | C38 | 1.330018 |
| N13 | C39 | 1.329278 |
| N13 | C35 | 1.311611 |
| C14 | C19 | 1.397605 |
| C14 | C23 | 1.483523 |
| C14 | C18 | 1.398720 |
| C15 | C16 | 1.481141 |
| C15 | C17 | 1.478415 |
| C16 | C26 | 1.394156 |
| C16 | C24 | 1.393378 |
| C17 | C27 | 1.393736 |
| C17 | C25 | 1.396902 |
| C18 | C20 | 1.384208 |
| C19 | C21 | 1.383010 |
| C20 | C22 | 1.384366 |
| C20 | H46 | 1.081695 |
| C21 | C22 | 1.385001 |
| C21 | H47 | 1.081621 |
| C22 | H48 | 1.081477 |
| C24 | C28 | 1.387299 |
| C24 | H49 | 1.081676 |
| C25 | H50 | 1.081712 |
| C25 | C29 | 1.383138 |
| C26 | C30 | 1.386008 |
| C26 | H51 | 1.082736 |
| C27 | H52 | 1.082295 |
| C27 | C31 | 1.387626 |
| C28 | H53 | 1.082223 |
| C28 | C32 | 1.387749 |
| C29 | H54 | 1.082201 |
| C29 | C33 | 1.390075 |
| C30 | H55 | 1.082089 |
| C30 | C32 | 1.388038 |
| C31 | H56 | 1.082006 |
| C31 | C33 | 1.386705 |
| C32 | H57 | 1.082411 |
| C33 | H58 | 1.082215 |
| C36 | C40 | 1.388082 |
| C37 | C41 | 1.389472 |
| C38 | C40 | 1.386012 |
| C39 | C41 | 1.387084 |
| C40 | H59 | 1.080310 |
| C41 | H60 | 1.080494 |
| C42 | H63 | 1.086936 |
| C42 | H62 | 1.090602 |
| C42 | H61 | 1.090131 |
| C43 | H64 | 1.090273 |
| C43 | H66 | 1.087092 |
| C43 | H65 | 1.090190 |
| C44 | H69 | 1.090347 |
| C44 | H68 | 1.087092 |
| C44 | H67 | 1.089437 |
| C45 | H71 | 1.091110 |
| C45 | H70 | 1.086064 |
| C45 | H72 | 1.089186 |
Solvation input
| CPCM Dielectric | -0.03980953Eh |
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 | -2111.36753253 | Eh |
| Nuclear Repulsion | 5905.77415821 | Eh |
| Electronic Energy | -8017.14169074 | Eh |
| One Electron Energy | -14641.79437993 | Eh |
| Two Electron Energy | 6624.65268919 | Eh |
| Potential Energy | -4214.26381160 | Eh |
| Kinetic Energy | 2102.89627908 | Eh |
| Virial Ratio | 2.00402837 | |
| Dispersion correction | -0.050780603 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.96407 | 10.81709 | -1.14698 |
| y | 8.50246 | -8.05632 | 0.44614 |
| z | 1.41010 | 0.13754 | 1.54764 |
| μ [Debye] | 5.02595 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2111.36753253 | Eh |
| Final Single Point Energy | -2111.41831313 | |
| CPCM Dielectric | -0.03980953 | Eh |
| Nuclear Repulsion | 5905.77415821 | Eh |
| Dispersion correction | -0.050780603 | Eh |
Report data
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