GENERAL INFO
| Title: | pyribenzoxim_CONF39_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429516 |
| 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 | 1.367060 |
| O1 | C34 | 1.342132 |
| O2 | C19 | 1.369252 |
| O2 | C35 | 1.344428 |
| O3 | C23 | 1.344132 |
| O3 | N9 | 1.382412 |
| O4 | C23 | 1.197263 |
| O5 | C42 | 1.424504 |
| O5 | C36 | 1.322933 |
| O6 | C43 | 1.425427 |
| O6 | C37 | 1.323247 |
| O7 | C38 | 1.320191 |
| O7 | C44 | 1.425737 |
| O8 | C39 | 1.320570 |
| O8 | C45 | 1.424523 |
| N9 | C15 | 1.274578 |
| N10 | C34 | 1.312828 |
| N10 | C36 | 1.325701 |
| N11 | C37 | 1.327394 |
| N11 | C35 | 1.311329 |
| N12 | C34 | 1.311797 |
| N12 | C38 | 1.329344 |
| N13 | C39 | 1.326682 |
| N13 | C35 | 1.312428 |
| C14 | C23 | 1.483645 |
| C14 | C19 | 1.401261 |
| C14 | C18 | 1.398053 |
| C15 | C17 | 1.478320 |
| C15 | C16 | 1.477844 |
| C16 | C26 | 1.392666 |
| C16 | C24 | 1.392194 |
| C17 | C27 | 1.396437 |
| C17 | C25 | 1.394354 |
| C18 | C20 | 1.385821 |
| C19 | C21 | 1.380361 |
| C20 | C22 | 1.382565 |
| C20 | H46 | 1.081721 |
| C21 | C22 | 1.385267 |
| C21 | H47 | 1.081657 |
| C22 | H48 | 1.081322 |
| C24 | H49 | 1.082274 |
| C24 | C28 | 1.386616 |
| C25 | C29 | 1.386864 |
| C25 | H50 | 1.082320 |
| C26 | H51 | 1.082938 |
| C26 | C30 | 1.386034 |
| C27 | H52 | 1.081827 |
| C27 | C31 | 1.384626 |
| C28 | H53 | 1.082071 |
| C28 | C32 | 1.388244 |
| C29 | H54 | 1.082030 |
| C29 | C33 | 1.387485 |
| C30 | H55 | 1.082164 |
| C30 | C32 | 1.388082 |
| C31 | C33 | 1.389381 |
| C31 | H56 | 1.082130 |
| C32 | H57 | 1.082159 |
| C33 | H58 | 1.082276 |
| C36 | C40 | 1.388675 |
| C37 | C41 | 1.385686 |
| C38 | C40 | 1.388109 |
| C39 | C41 | 1.391008 |
| C40 | H59 | 1.080228 |
| C41 | H60 | 1.080240 |
| C42 | H62 | 1.089054 |
| C42 | H61 | 1.090966 |
| C42 | H63 | 1.086982 |
| C43 | H66 | 1.086984 |
| C43 | H64 | 1.089918 |
| C43 | H65 | 1.090821 |
| C44 | H68 | 1.086964 |
| C44 | H67 | 1.090231 |
| C44 | H69 | 1.088934 |
| C45 | H72 | 1.090238 |
| C45 | H70 | 1.090164 |
| C45 | H71 | 1.087020 |
Solvation input
| CPCM Dielectric | -0.04441671Eh |
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 | -2111.36845144 | Eh |
| Nuclear Repulsion | 5812.62718847 | Eh |
| Electronic Energy | -7923.99563991 | Eh |
| One Electron Energy | -14455.54472711 | Eh |
| Two Electron Energy | 6531.54908720 | Eh |
| Potential Energy | -4214.25047279 | Eh |
| Kinetic Energy | 2102.88202135 | Eh |
| Virial Ratio | 2.00403562 | |
| Dispersion correction | -0.047902008 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.18728 | 8.98173 | -0.20555 |
| y | 2.27585 | -3.38070 | -1.10486 |
| z | -9.94046 | 8.15466 | -1.78580 |
| μ [Debye] | 5.36315 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2111.36845144 | Eh |
| Final Single Point Energy | -2111.41635345 | |
| CPCM Dielectric | -0.04441671 | Eh |
| Nuclear Repulsion | 5812.62718847 | Eh |
| Dispersion correction | -0.047902008 | Eh |
Report data
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