GENERAL INFO
| Title: | pyribenzoxim_CONF82_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429508 |
| 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 | 1.373599 |
| O1 | C34 | 1.348183 |
| O2 | C19 | 1.369913 |
| O2 | C35 | 1.345892 |
| O3 | N9 | 1.383198 |
| O3 | C23 | 1.342170 |
| O4 | C23 | 1.196021 |
| O5 | C36 | 1.321111 |
| O5 | C42 | 1.426989 |
| O6 | C37 | 1.323128 |
| O6 | C43 | 1.424361 |
| O7 | C44 | 1.424232 |
| O7 | C38 | 1.321168 |
| O8 | C45 | 1.422682 |
| O8 | C39 | 1.322258 |
| N9 | C15 | 1.273508 |
| N10 | C36 | 1.326487 |
| N10 | C34 | 1.309480 |
| N11 | C35 | 1.314805 |
| N11 | C37 | 1.325611 |
| N12 | C34 | 1.312899 |
| N12 | C38 | 1.327943 |
| N13 | C39 | 1.327107 |
| N13 | C35 | 1.309868 |
| C14 | C19 | 1.383161 |
| C14 | C18 | 1.396506 |
| C14 | C23 | 1.487730 |
| C15 | C17 | 1.477174 |
| C15 | C16 | 1.478570 |
| C16 | C24 | 1.391630 |
| C16 | C26 | 1.391957 |
| C17 | C27 | 1.394235 |
| C17 | C25 | 1.396538 |
| C18 | C20 | 1.377898 |
| C19 | C21 | 1.387468 |
| C20 | C22 | 1.389668 |
| C20 | H46 | 1.079906 |
| C21 | C22 | 1.382296 |
| C21 | H47 | 1.081310 |
| C22 | H48 | 1.081453 |
| C24 | C28 | 1.386466 |
| C24 | H49 | 1.082779 |
| C25 | C29 | 1.384556 |
| C25 | H50 | 1.082030 |
| C26 | H51 | 1.082548 |
| C26 | C30 | 1.386174 |
| C27 | C31 | 1.386782 |
| C27 | H52 | 1.082362 |
| C28 | H53 | 1.082241 |
| C28 | C32 | 1.387546 |
| C29 | C33 | 1.389538 |
| C29 | H54 | 1.082114 |
| C30 | H55 | 1.080900 |
| C30 | C32 | 1.388085 |
| C31 | H56 | 1.082046 |
| C31 | C33 | 1.387548 |
| C32 | H57 | 1.082215 |
| C33 | H58 | 1.082244 |
| C36 | C40 | 1.386224 |
| C37 | C41 | 1.388519 |
| C38 | C40 | 1.391191 |
| C39 | C41 | 1.386566 |
| C40 | H59 | 1.080312 |
| C41 | H60 | 1.080358 |
| C42 | H63 | 1.089908 |
| C42 | H62 | 1.090800 |
| C42 | H61 | 1.086967 |
| C43 | H66 | 1.087018 |
| C43 | H65 | 1.090406 |
| C43 | H64 | 1.090230 |
| C44 | H69 | 1.090412 |
| C44 | H67 | 1.090215 |
| C44 | H68 | 1.087150 |
| C45 | H70 | 1.087070 |
| C45 | H71 | 1.090034 |
| C45 | H72 | 1.090196 |
Solvation input
| CPCM Dielectric | -0.04479772Eh |
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 | -2111.36682193 | Eh |
| Nuclear Repulsion | 5832.13338424 | Eh |
| Electronic Energy | -7943.50020617 | Eh |
| One Electron Energy | -14492.84990855 | Eh |
| Two Electron Energy | 6549.34970238 | Eh |
| Potential Energy | -4214.27883276 | Eh |
| Kinetic Energy | 2102.91201083 | Eh |
| Virial Ratio | 2.00402053 | |
| Dispersion correction | -0.050904468 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.58692 | 4.79319 | 1.20626 |
| y | 13.52185 | -11.60178 | 1.92007 |
| z | -10.98430 | 8.68300 | -2.30130 |
| μ [Debye] | 8.21192 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2111.36682193 | Eh |
| Final Single Point Energy | -2111.41772639 | |
| CPCM Dielectric | -0.04479772 | Eh |
| Nuclear Repulsion | 5832.13338424 | Eh |
| Dispersion correction | -0.050904468 | Eh |
Report data
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