GENERAL INFO
| Title: | pyribenzoxim_CONF92_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429503 |
| 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 | 1.367396 |
| O1 | C34 | 1.345455 |
| O2 | C35 | 1.345789 |
| O2 | C19 | 1.369288 |
| O3 | C23 | 1.341673 |
| O3 | N9 | 1.382644 |
| O4 | C23 | 1.197627 |
| O5 | C42 | 1.423621 |
| O5 | C36 | 1.321806 |
| O6 | C37 | 1.321811 |
| O6 | C43 | 1.424244 |
| O7 | C38 | 1.323973 |
| O7 | C44 | 1.424066 |
| O8 | C39 | 1.320975 |
| O8 | C45 | 1.424786 |
| N9 | C15 | 1.273843 |
| N10 | C34 | 1.313069 |
| N10 | C36 | 1.325195 |
| N11 | C37 | 1.328034 |
| N11 | C35 | 1.310400 |
| N12 | C38 | 1.326833 |
| N12 | C34 | 1.309943 |
| N13 | C35 | 1.311993 |
| N13 | C39 | 1.327039 |
| C14 | C19 | 1.399259 |
| C14 | C18 | 1.387442 |
| C14 | C23 | 1.486741 |
| C15 | C17 | 1.480544 |
| C15 | C16 | 1.479866 |
| C16 | C24 | 1.392868 |
| C16 | C26 | 1.391742 |
| C17 | C27 | 1.397450 |
| C17 | C25 | 1.394187 |
| C18 | C20 | 1.387268 |
| C19 | C21 | 1.379347 |
| C20 | C22 | 1.381796 |
| C20 | H46 | 1.080673 |
| C21 | C22 | 1.388628 |
| C21 | H47 | 1.081767 |
| C22 | H48 | 1.081428 |
| C24 | C28 | 1.386443 |
| C24 | H49 | 1.082919 |
| C25 | C29 | 1.387760 |
| C25 | H50 | 1.082027 |
| C26 | H51 | 1.081089 |
| C26 | C30 | 1.385792 |
| C27 | H52 | 1.081748 |
| C27 | C31 | 1.383737 |
| C28 | H53 | 1.082228 |
| C28 | C32 | 1.387216 |
| C29 | H54 | 1.082084 |
| C29 | C33 | 1.386586 |
| C30 | H55 | 1.082255 |
| C30 | C32 | 1.387647 |
| C31 | H56 | 1.082182 |
| C31 | C33 | 1.390091 |
| C32 | H57 | 1.082033 |
| C33 | H58 | 1.082274 |
| C36 | C40 | 1.389809 |
| C37 | C41 | 1.385801 |
| C38 | C40 | 1.385794 |
| C39 | C41 | 1.390534 |
| C40 | H59 | 1.080389 |
| C41 | H60 | 1.080303 |
| C42 | H62 | 1.090835 |
| C42 | H61 | 1.089732 |
| C42 | H63 | 1.087153 |
| C43 | H65 | 1.089674 |
| C43 | H66 | 1.090924 |
| C43 | H64 | 1.086967 |
| C44 | H69 | 1.087021 |
| C44 | H68 | 1.090474 |
| C44 | H67 | 1.090279 |
| C45 | H72 | 1.090137 |
| C45 | H70 | 1.090119 |
| C45 | H71 | 1.086985 |
Solvation input
| CPCM Dielectric | -0.04476295Eh |
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 | -2111.36648870 | Eh |
| Nuclear Repulsion | 5766.71208202 | Eh |
| Electronic Energy | -7878.07857072 | Eh |
| One Electron Energy | -14362.74150854 | Eh |
| Two Electron Energy | 6484.66293782 | Eh |
| Potential Energy | -4214.26814942 | Eh |
| Kinetic Energy | 2102.90166073 | Eh |
| Virial Ratio | 2.00402531 | |
| Dispersion correction | -0.048356071 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.25110 | 12.46293 | -1.78817 |
| y | -0.07777 | -1.69262 | -1.77039 |
| z | -8.13223 | 6.71060 | -1.42163 |
| μ [Debye] | 7.34613 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2111.3664887 | Eh |
| Final Single Point Energy | -2111.41484477 | |
| CPCM Dielectric | -0.04476295 | Eh |
| Nuclear Repulsion | 5766.71208202 | Eh |
| Dispersion correction | -0.048356071 | Eh |
Report data
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