GENERAL INFO
| Title: | pyribenzoxim_CONF98_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429499 |
| 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 | 1.368408 |
| O1 | C34 | 1.345692 |
| O2 | C35 | 1.345668 |
| O2 | C19 | 1.370641 |
| O3 | N9 | 1.381714 |
| O3 | C23 | 1.342446 |
| O4 | C23 | 1.197495 |
| O5 | C42 | 1.423089 |
| O5 | C36 | 1.322441 |
| O6 | C37 | 1.323700 |
| O6 | C43 | 1.426312 |
| O7 | C38 | 1.324264 |
| O7 | C44 | 1.422833 |
| O8 | C45 | 1.424946 |
| O8 | C39 | 1.320668 |
| N9 | C15 | 1.274498 |
| N10 | C34 | 1.313467 |
| N10 | C36 | 1.325331 |
| N11 | C37 | 1.326426 |
| N11 | C35 | 1.310606 |
| N12 | C34 | 1.310552 |
| N12 | C38 | 1.326915 |
| N13 | C35 | 1.312013 |
| N13 | C39 | 1.327187 |
| C14 | C23 | 1.486493 |
| C14 | C19 | 1.400033 |
| C14 | C18 | 1.387155 |
| C15 | C17 | 1.480852 |
| C15 | C16 | 1.478137 |
| C16 | C26 | 1.391339 |
| C16 | C24 | 1.393139 |
| C17 | C25 | 1.397438 |
| C17 | C27 | 1.393944 |
| C18 | C20 | 1.387678 |
| C19 | C21 | 1.377591 |
| C20 | H46 | 1.081136 |
| C20 | C22 | 1.381195 |
| C21 | H47 | 1.081584 |
| C21 | C22 | 1.389447 |
| C22 | H48 | 1.081448 |
| C24 | C28 | 1.385596 |
| C24 | H49 | 1.082766 |
| C25 | H50 | 1.081363 |
| C25 | C29 | 1.383724 |
| C26 | H51 | 1.081175 |
| C26 | C30 | 1.386050 |
| C27 | C31 | 1.387381 |
| C27 | H52 | 1.081876 |
| C28 | C32 | 1.387981 |
| C28 | H53 | 1.081943 |
| C29 | C33 | 1.389530 |
| C29 | H54 | 1.082134 |
| C30 | H55 | 1.082343 |
| C30 | C32 | 1.387543 |
| C31 | C33 | 1.386548 |
| C31 | H56 | 1.081730 |
| C32 | H57 | 1.081982 |
| C33 | H58 | 1.082117 |
| C36 | C40 | 1.388985 |
| C37 | C41 | 1.385906 |
| C38 | C40 | 1.385543 |
| C39 | C41 | 1.391916 |
| C40 | H59 | 1.079797 |
| C41 | H60 | 1.079764 |
| C42 | H61 | 1.090667 |
| C42 | H63 | 1.089906 |
| C42 | H62 | 1.087311 |
| C43 | H64 | 1.090336 |
| C43 | H65 | 1.091155 |
| C43 | H66 | 1.087445 |
| C44 | H67 | 1.090227 |
| C44 | H68 | 1.091336 |
| C44 | H69 | 1.087353 |
| C45 | H72 | 1.089812 |
| C45 | H70 | 1.089690 |
| C45 | H71 | 1.086895 |
Solvation input
| CPCM Dielectric | -0.04581571Eh |
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 | -2111.36679053 | Eh |
| Nuclear Repulsion | 5785.06683545 | Eh |
| Electronic Energy | -7896.43362598 | Eh |
| One Electron Energy | -14399.22926743 | Eh |
| Two Electron Energy | 6502.79564145 | Eh |
| Potential Energy | -4214.26876265 | Eh |
| Kinetic Energy | 2102.90197212 | Eh |
| Virial Ratio | 2.00402530 | |
| Dispersion correction | -0.048898087 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.79187 | 12.16285 | -1.62901 |
| y | -0.97967 | -0.96893 | -1.94860 |
| z | -9.80718 | 8.22000 | -1.58718 |
| μ [Debye] | 7.61261 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2111.36679053 | Eh |
| Final Single Point Energy | -2111.41568862 | |
| CPCM Dielectric | -0.04581571 | Eh |
| Nuclear Repulsion | 5785.06683545 | Eh |
| Dispersion correction | -0.048898087 | Eh |
Report data
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