GENERAL INFO
| Title: | pyribenzoxim_CONF15_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429520 |
| 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 | C34 | 1.347920 |
| O1 | C18 | 1.368474 |
| O2 | C19 | 1.367945 |
| O2 | C35 | 1.342066 |
| O3 | C23 | 1.338565 |
| O3 | N9 | 1.379066 |
| O4 | C23 | 1.200235 |
| O5 | C36 | 1.322207 |
| O5 | C42 | 1.422279 |
| O6 | C37 | 1.321716 |
| O6 | C43 | 1.422451 |
| O7 | C44 | 1.422513 |
| O7 | C38 | 1.323405 |
| O8 | C39 | 1.321252 |
| O8 | C45 | 1.424544 |
| N9 | C15 | 1.276704 |
| N10 | C34 | 1.307652 |
| N10 | C36 | 1.327654 |
| N11 | C37 | 1.330869 |
| N11 | C35 | 1.311993 |
| N12 | C34 | 1.315939 |
| N12 | C38 | 1.326655 |
| N13 | C39 | 1.325298 |
| N13 | C35 | 1.313561 |
| C14 | C19 | 1.397421 |
| C14 | C23 | 1.487820 |
| C14 | C18 | 1.392935 |
| C15 | C17 | 1.475641 |
| C15 | C16 | 1.481197 |
| C16 | C26 | 1.392248 |
| C16 | C24 | 1.392907 |
| C17 | C27 | 1.397893 |
| C17 | C25 | 1.394281 |
| C18 | C20 | 1.385995 |
| C19 | C21 | 1.381251 |
| C20 | C22 | 1.383373 |
| C20 | H46 | 1.079050 |
| C21 | C22 | 1.386187 |
| C21 | H47 | 1.081724 |
| C22 | H48 | 1.081447 |
| C24 | C28 | 1.386349 |
| C24 | H49 | 1.082426 |
| C25 | H50 | 1.081883 |
| C25 | C29 | 1.386790 |
| C26 | C30 | 1.387020 |
| C26 | H51 | 1.083043 |
| C27 | C31 | 1.383048 |
| C27 | H52 | 1.081493 |
| C28 | H53 | 1.082134 |
| C28 | C32 | 1.388778 |
| C29 | C33 | 1.385897 |
| C29 | H54 | 1.082029 |
| C30 | C32 | 1.387725 |
| C30 | H55 | 1.082037 |
| C31 | C33 | 1.389584 |
| C31 | H56 | 1.082213 |
| C32 | H57 | 1.082235 |
| C33 | H58 | 1.082319 |
| C36 | C40 | 1.385022 |
| C37 | C41 | 1.386271 |
| C38 | C40 | 1.388866 |
| C39 | C41 | 1.389181 |
| C40 | H59 | 1.079821 |
| C41 | H60 | 1.080293 |
| C42 | H63 | 1.087331 |
| C42 | H62 | 1.089740 |
| C42 | H61 | 1.091068 |
| C43 | H64 | 1.087236 |
| C43 | H65 | 1.087876 |
| C43 | H66 | 1.091128 |
| C44 | H67 | 1.090199 |
| C44 | H69 | 1.090390 |
| C44 | H68 | 1.087143 |
| C45 | H71 | 1.090209 |
| C45 | H72 | 1.087062 |
| C45 | H70 | 1.090261 |
Solvation input
| CPCM Dielectric | -0.04426399Eh |
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 | -2111.36477098 | Eh |
| Nuclear Repulsion | 5842.99603606 | Eh |
| Electronic Energy | -7954.36080704 | Eh |
| One Electron Energy | -14515.04287794 | Eh |
| Two Electron Energy | 6560.68207090 | Eh |
| Potential Energy | -4214.26119105 | Eh |
| Kinetic Energy | 2102.89642007 | Eh |
| Virial Ratio | 2.00402699 | |
| Dispersion correction | -0.051724478 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.10696 | 12.69702 | -2.40995 |
| y | 4.16779 | -4.68113 | -0.51334 |
| z | -7.01925 | 4.80006 | -2.21919 |
| μ [Debye] | 8.42873 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2111.36477098 | Eh |
| Final Single Point Energy | -2111.41649546 | |
| CPCM Dielectric | -0.04426399 | Eh |
| Nuclear Repulsion | 5842.99603606 | Eh |
| Dispersion correction | -0.051724478 | Eh |
Report data
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