GENERAL INFO
| Title: | pyribenzoxim_CONF87_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429507 |
| 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 | 1.367962 |
| O1 | C34 | 1.345593 |
| O2 | C19 | 1.367074 |
| O2 | C35 | 1.344566 |
| O3 | N9 | 1.382692 |
| O3 | C23 | 1.340881 |
| O4 | C23 | 1.197364 |
| O5 | C36 | 1.321109 |
| O5 | C42 | 1.424172 |
| O6 | C37 | 1.321836 |
| O6 | C43 | 1.423152 |
| O7 | C44 | 1.422315 |
| O7 | C38 | 1.321725 |
| O8 | C39 | 1.323790 |
| O8 | C45 | 1.423129 |
| N9 | C15 | 1.274317 |
| N10 | C36 | 1.326684 |
| N10 | C34 | 1.311839 |
| N11 | C37 | 1.324827 |
| N11 | C35 | 1.313794 |
| N12 | C38 | 1.328767 |
| N12 | C34 | 1.310957 |
| N13 | C35 | 1.310422 |
| N13 | C39 | 1.327205 |
| C14 | C19 | 1.389863 |
| C14 | C23 | 1.486832 |
| C14 | C18 | 1.398806 |
| C15 | C17 | 1.480364 |
| C15 | C16 | 1.479828 |
| C16 | C24 | 1.393629 |
| C16 | C26 | 1.392244 |
| C17 | C25 | 1.397344 |
| C17 | C27 | 1.394267 |
| C18 | C20 | 1.381027 |
| C19 | C21 | 1.386835 |
| C20 | C22 | 1.387534 |
| C20 | H46 | 1.081752 |
| C21 | C22 | 1.382674 |
| C21 | H47 | 1.080218 |
| C22 | H48 | 1.081461 |
| C24 | C28 | 1.386065 |
| C24 | H49 | 1.082976 |
| C25 | C29 | 1.383855 |
| C25 | H50 | 1.081860 |
| C26 | H51 | 1.081062 |
| C26 | C30 | 1.385789 |
| C27 | H52 | 1.081967 |
| C27 | C31 | 1.387449 |
| C28 | H53 | 1.082238 |
| C28 | C32 | 1.387294 |
| C29 | C33 | 1.389995 |
| C29 | H54 | 1.082181 |
| C30 | C32 | 1.387457 |
| C30 | H55 | 1.082194 |
| C31 | C33 | 1.386717 |
| C31 | H56 | 1.082076 |
| C32 | H57 | 1.082008 |
| C33 | H58 | 1.082271 |
| C36 | C40 | 1.389573 |
| C37 | C41 | 1.389607 |
| C38 | C40 | 1.385550 |
| C39 | C41 | 1.385410 |
| C40 | H59 | 1.080294 |
| C41 | H60 | 1.080354 |
| C42 | H62 | 1.090185 |
| C42 | H61 | 1.087096 |
| C42 | H63 | 1.090328 |
| C43 | H66 | 1.087202 |
| C43 | H64 | 1.090765 |
| C43 | H65 | 1.089813 |
| C44 | H67 | 1.091447 |
| C44 | H68 | 1.088735 |
| C44 | H69 | 1.086988 |
| C45 | H72 | 1.090492 |
| C45 | H71 | 1.087151 |
| C45 | H70 | 1.090356 |
Solvation input
| CPCM Dielectric | -0.04525490Eh |
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 | -2111.36685841 | Eh |
| Nuclear Repulsion | 5752.69679900 | Eh |
| Electronic Energy | -7864.06365741 | Eh |
| One Electron Energy | -14334.90178325 | Eh |
| Two Electron Energy | 6470.83812584 | Eh |
| Potential Energy | -4214.26194886 | Eh |
| Kinetic Energy | 2102.89509045 | Eh |
| Virial Ratio | 2.00402862 | |
| Dispersion correction | -0.048066250 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.61085 | 5.66409 | 1.05324 |
| y | 14.67209 | -12.24403 | 2.42805 |
| z | -5.35708 | 4.21709 | -1.13999 |
| μ [Debye] | 7.32477 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2111.36685841 | Eh |
| Final Single Point Energy | -2111.41492466 | |
| CPCM Dielectric | -0.0452549 | Eh |
| Nuclear Repulsion | 5752.696799 | Eh |
| Dispersion correction | -0.048066250 | Eh |
Report data
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