GENERAL INFO
| Title: | pyribenzoxim_CONF74_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429511 |
| 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 | 1.370749 |
| O1 | C34 | 1.345241 |
| O2 | C19 | 1.372283 |
| O2 | C35 | 1.348745 |
| O3 | C23 | 1.342306 |
| O3 | N9 | 1.383838 |
| O4 | C23 | 1.196182 |
| O5 | C36 | 1.321781 |
| O5 | C42 | 1.424358 |
| O6 | C43 | 1.427201 |
| O6 | C37 | 1.320278 |
| O7 | C38 | 1.321671 |
| O7 | C44 | 1.424746 |
| O8 | C39 | 1.321417 |
| O8 | C45 | 1.424694 |
| N9 | C15 | 1.274434 |
| N10 | C36 | 1.326862 |
| N10 | C34 | 1.309705 |
| N11 | C37 | 1.327005 |
| N11 | C35 | 1.309292 |
| N12 | C38 | 1.326759 |
| N12 | C34 | 1.314900 |
| N13 | C39 | 1.328007 |
| N13 | C35 | 1.312524 |
| C14 | C19 | 1.397376 |
| C14 | C23 | 1.488853 |
| C14 | C18 | 1.383193 |
| C15 | C16 | 1.477117 |
| C15 | C17 | 1.479177 |
| C16 | C24 | 1.393620 |
| C16 | C26 | 1.392575 |
| C17 | C25 | 1.395861 |
| C17 | C27 | 1.394174 |
| C18 | C20 | 1.387471 |
| C19 | C21 | 1.377732 |
| C20 | H46 | 1.081057 |
| C20 | C22 | 1.381834 |
| C21 | H47 | 1.081777 |
| C21 | C22 | 1.389848 |
| C22 | H48 | 1.081436 |
| C24 | H49 | 1.082250 |
| C24 | C28 | 1.385658 |
| C25 | H50 | 1.082064 |
| C25 | C29 | 1.385042 |
| C26 | H51 | 1.082365 |
| C26 | C30 | 1.386450 |
| C27 | H52 | 1.082444 |
| C27 | C31 | 1.386752 |
| C28 | C32 | 1.387730 |
| C28 | H53 | 1.082145 |
| C29 | H54 | 1.082158 |
| C29 | C33 | 1.389162 |
| C30 | C32 | 1.387824 |
| C30 | H55 | 1.081256 |
| C31 | C33 | 1.387864 |
| C31 | H56 | 1.082034 |
| C32 | H57 | 1.082325 |
| C33 | H58 | 1.082277 |
| C36 | C40 | 1.387261 |
| C37 | C41 | 1.387103 |
| C38 | C40 | 1.389810 |
| C39 | C41 | 1.390998 |
| C40 | H59 | 1.080385 |
| C41 | H60 | 1.080310 |
| C42 | H61 | 1.086936 |
| C42 | H63 | 1.089952 |
| C42 | H62 | 1.090795 |
| C43 | H66 | 1.086438 |
| C43 | H65 | 1.089890 |
| C43 | H64 | 1.090506 |
| C44 | H68 | 1.090065 |
| C44 | H67 | 1.086920 |
| C44 | H69 | 1.090405 |
| C45 | H70 | 1.090184 |
| C45 | H72 | 1.086958 |
| C45 | H71 | 1.090132 |
Solvation input
| CPCM Dielectric | -0.04458987Eh |
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 | -2111.36636100 | Eh |
| Nuclear Repulsion | 5825.82875184 | Eh |
| Electronic Energy | -7937.19511284 | Eh |
| One Electron Energy | -14480.24698797 | Eh |
| Two Electron Energy | 6543.05187512 | Eh |
| Potential Energy | -4214.26536147 | Eh |
| Kinetic Energy | 2102.89900047 | Eh |
| Virial Ratio | 2.00402652 | |
| Dispersion correction | -0.050532616 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.25530 | 10.15547 | -1.09983 |
| y | 8.72877 | -8.47624 | 0.25253 |
| z | 10.48147 | -7.45482 | 3.02665 |
| μ [Debye] | 8.21043 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2111.366361 | Eh |
| Final Single Point Energy | -2111.41689362 | |
| CPCM Dielectric | -0.04458987 | Eh |
| Nuclear Repulsion | 5825.82875184 | Eh |
| Dispersion correction | -0.050532616 | Eh |
Report data
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