GENERAL INFO
| Title: | pyribenzoxim_CONF16_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429519 |
| 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 | 1.349175 |
| O1 | C18 | 1.367435 |
| O2 | C19 | 1.367586 |
| O2 | C35 | 1.342160 |
| O3 | C23 | 1.338882 |
| O3 | N9 | 1.378667 |
| O4 | C23 | 1.200454 |
| O5 | C36 | 1.321770 |
| O5 | C42 | 1.422585 |
| O6 | C37 | 1.321259 |
| O6 | C43 | 1.423330 |
| O7 | C44 | 1.422767 |
| O7 | C38 | 1.322921 |
| O8 | C39 | 1.321023 |
| O8 | C45 | 1.424584 |
| N9 | C15 | 1.277042 |
| N10 | C34 | 1.307251 |
| N10 | C36 | 1.328169 |
| N11 | C37 | 1.330716 |
| N11 | C35 | 1.311971 |
| N12 | C34 | 1.315703 |
| N12 | C38 | 1.326959 |
| N13 | C39 | 1.325528 |
| N13 | C35 | 1.313285 |
| C14 | C19 | 1.398185 |
| C14 | C23 | 1.487877 |
| C14 | C18 | 1.393636 |
| C15 | C17 | 1.475933 |
| C15 | C16 | 1.481251 |
| C16 | C26 | 1.392509 |
| C16 | C24 | 1.393077 |
| C17 | C27 | 1.398021 |
| C17 | C25 | 1.394185 |
| C18 | C20 | 1.386082 |
| C19 | C21 | 1.381375 |
| C20 | C22 | 1.383283 |
| C20 | H46 | 1.078942 |
| C21 | C22 | 1.385931 |
| C21 | H47 | 1.081711 |
| C22 | H48 | 1.081441 |
| C24 | C28 | 1.386386 |
| C24 | H49 | 1.082247 |
| C25 | H50 | 1.081897 |
| C25 | C29 | 1.386972 |
| C26 | C30 | 1.387076 |
| C26 | H51 | 1.083012 |
| C27 | C31 | 1.383035 |
| C27 | H52 | 1.081449 |
| C28 | H53 | 1.082158 |
| C28 | C32 | 1.388740 |
| C29 | C33 | 1.385641 |
| C29 | H54 | 1.081999 |
| C30 | H55 | 1.082032 |
| C30 | C32 | 1.387708 |
| C31 | C33 | 1.389639 |
| C31 | H56 | 1.082234 |
| C32 | H57 | 1.082245 |
| C33 | H58 | 1.082326 |
| C36 | C40 | 1.384891 |
| C37 | C41 | 1.386335 |
| C38 | C40 | 1.388694 |
| C39 | C41 | 1.389201 |
| C40 | H59 | 1.079774 |
| C41 | H60 | 1.080250 |
| C42 | H61 | 1.087259 |
| C42 | H63 | 1.089724 |
| C42 | H62 | 1.090976 |
| C43 | H64 | 1.087102 |
| C43 | H65 | 1.087624 |
| C43 | H66 | 1.090897 |
| C44 | H68 | 1.090029 |
| C44 | H67 | 1.090417 |
| C44 | H69 | 1.087195 |
| C45 | H70 | 1.090175 |
| C45 | H71 | 1.087046 |
| C45 | H72 | 1.090247 |
Solvation input
| CPCM Dielectric | -0.04407804Eh |
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 | -2111.36412326 | Eh |
| Nuclear Repulsion | 5851.23463735 | Eh |
| Electronic Energy | -7962.59876061 | Eh |
| One Electron Energy | -14531.57564128 | Eh |
| Two Electron Energy | 6568.97688067 | Eh |
| Potential Energy | -4214.26473834 | Eh |
| Kinetic Energy | 2102.90061509 | Eh |
| Virial Ratio | 2.00402468 | |
| Dispersion correction | -0.052082702 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.28661 | 12.82020 | -2.46641 |
| y | 3.82531 | -4.42034 | -0.59504 |
| z | -6.76939 | 4.61673 | -2.15266 |
| μ [Debye] | 8.45742 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2111.36412326 | Eh |
| Final Single Point Energy | -2111.41620596 | |
| CPCM Dielectric | -0.04407804 | Eh |
| Nuclear Repulsion | 5851.23463735 | Eh |
| Dispersion correction | -0.052082702 | Eh |
Report data
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