GENERAL INFO
| Title: | pyribenzoxim_CONF55_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429514 |
| 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 | 1.367305 |
| O1 | C34 | 1.347171 |
| O2 | C35 | 1.347162 |
| O2 | C19 | 1.373366 |
| O3 | N9 | 1.382227 |
| O3 | C23 | 1.346482 |
| O4 | C23 | 1.196170 |
| O5 | C42 | 1.425771 |
| O5 | C36 | 1.320858 |
| O6 | C43 | 1.423924 |
| O6 | C37 | 1.322211 |
| O7 | C38 | 1.320893 |
| O7 | C44 | 1.422250 |
| O8 | C39 | 1.324306 |
| O8 | C45 | 1.425461 |
| N9 | C15 | 1.274159 |
| N10 | C34 | 1.309963 |
| N10 | C36 | 1.329913 |
| N11 | C35 | 1.312788 |
| N11 | C37 | 1.326125 |
| N12 | C38 | 1.327912 |
| N12 | C34 | 1.313355 |
| N13 | C39 | 1.325579 |
| N13 | C35 | 1.310050 |
| C14 | C23 | 1.482682 |
| C14 | C19 | 1.394616 |
| C14 | C18 | 1.400828 |
| C15 | C17 | 1.477617 |
| C15 | C16 | 1.482496 |
| C16 | C26 | 1.392575 |
| C16 | C24 | 1.393417 |
| C17 | C25 | 1.393926 |
| C17 | C27 | 1.397121 |
| C18 | C20 | 1.383784 |
| C19 | C21 | 1.380505 |
| C20 | H46 | 1.081874 |
| C20 | C22 | 1.385354 |
| C21 | C22 | 1.384334 |
| C21 | H47 | 1.081528 |
| C22 | H48 | 1.081473 |
| C24 | H49 | 1.082968 |
| C24 | C28 | 1.386500 |
| C25 | C29 | 1.387553 |
| C25 | H50 | 1.082201 |
| C26 | H51 | 1.081722 |
| C26 | C30 | 1.387234 |
| C27 | H52 | 1.081649 |
| C27 | C31 | 1.383393 |
| C28 | C32 | 1.388204 |
| C28 | H53 | 1.082054 |
| C29 | C33 | 1.386299 |
| C29 | H54 | 1.082100 |
| C30 | H55 | 1.082178 |
| C30 | C32 | 1.387910 |
| C31 | C33 | 1.390420 |
| C31 | H56 | 1.082257 |
| C32 | H57 | 1.082236 |
| C33 | H58 | 1.082307 |
| C36 | C40 | 1.386055 |
| C37 | C41 | 1.391078 |
| C38 | C40 | 1.388310 |
| C39 | C41 | 1.386405 |
| C40 | H59 | 1.080131 |
| C41 | H60 | 1.080287 |
| C42 | H61 | 1.090337 |
| C42 | H63 | 1.088475 |
| C42 | H62 | 1.087022 |
| C43 | H64 | 1.087119 |
| C43 | H66 | 1.090276 |
| C43 | H65 | 1.090262 |
| C44 | H67 | 1.090633 |
| C44 | H68 | 1.090369 |
| C44 | H69 | 1.087034 |
| C45 | H70 | 1.089069 |
| C45 | H71 | 1.087031 |
| C45 | H72 | 1.091213 |
Solvation input
| CPCM Dielectric | -0.03990783Eh |
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 | -2111.36744150 | Eh |
| Nuclear Repulsion | 5773.76997938 | Eh |
| Electronic Energy | -7885.13742088 | Eh |
| One Electron Energy | -14377.76518485 | Eh |
| Two Electron Energy | 6492.62776397 | Eh |
| Potential Energy | -4214.25543840 | Eh |
| Kinetic Energy | 2102.88799690 | Eh |
| Virial Ratio | 2.00403229 | |
| Dispersion correction | -0.048885868 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.02544 | 9.25551 | -0.76993 |
| y | 1.83336 | -1.97834 | -0.14498 |
| z | -1.76351 | 3.13837 | 1.37486 |
| μ [Debye] | 4.02219 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2111.3674415 | Eh |
| Final Single Point Energy | -2111.41632737 | |
| CPCM Dielectric | -0.03990783 | Eh |
| Nuclear Repulsion | 5773.76997938 | Eh |
| Dispersion correction | -0.048885868 | Eh |
Report data
This HTML file
