GENERAL INFO
| Title: | pyribenzoxim_CONF75_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429510 |
| 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 | 1.373282 |
| O1 | C34 | 1.348607 |
| O2 | C19 | 1.371053 |
| O2 | C35 | 1.344756 |
| O3 | N9 | 1.383947 |
| O3 | C23 | 1.342032 |
| O4 | C23 | 1.196131 |
| O5 | C36 | 1.320739 |
| O5 | C42 | 1.426162 |
| O6 | C37 | 1.321946 |
| O6 | C43 | 1.423936 |
| O7 | C38 | 1.321636 |
| O7 | C44 | 1.424211 |
| O8 | C39 | 1.322050 |
| O8 | C45 | 1.423361 |
| N9 | C15 | 1.274372 |
| N10 | C36 | 1.326518 |
| N10 | C34 | 1.309202 |
| N11 | C35 | 1.315229 |
| N11 | C37 | 1.326512 |
| N12 | C34 | 1.312771 |
| N12 | C38 | 1.327989 |
| N13 | C39 | 1.326585 |
| N13 | C35 | 1.309802 |
| C14 | C19 | 1.383351 |
| C14 | C18 | 1.396835 |
| C14 | C23 | 1.488411 |
| C15 | C17 | 1.478454 |
| C15 | C16 | 1.477151 |
| C16 | C24 | 1.392523 |
| C16 | C26 | 1.393678 |
| C17 | C25 | 1.394103 |
| C17 | C27 | 1.395746 |
| C18 | C20 | 1.377736 |
| C19 | C21 | 1.387232 |
| C20 | C22 | 1.389812 |
| C20 | H46 | 1.081766 |
| C21 | C22 | 1.382085 |
| C21 | H47 | 1.080961 |
| C22 | H48 | 1.081394 |
| C24 | H49 | 1.082416 |
| C24 | C28 | 1.386303 |
| C25 | C29 | 1.386568 |
| C25 | H50 | 1.082485 |
| C26 | H51 | 1.082303 |
| C26 | C30 | 1.385638 |
| C27 | C31 | 1.384927 |
| C27 | H52 | 1.082129 |
| C28 | H53 | 1.081213 |
| C28 | C32 | 1.387760 |
| C29 | C33 | 1.387921 |
| C29 | H54 | 1.082005 |
| C30 | H55 | 1.082158 |
| C30 | C32 | 1.387750 |
| C31 | C33 | 1.389175 |
| C31 | H56 | 1.082133 |
| C32 | H57 | 1.082345 |
| C33 | H58 | 1.082229 |
| C36 | C40 | 1.386943 |
| C37 | C41 | 1.389807 |
| C38 | C40 | 1.391183 |
| C39 | C41 | 1.387240 |
| C40 | H59 | 1.080295 |
| C41 | H60 | 1.080391 |
| C42 | H61 | 1.090000 |
| C42 | H63 | 1.090462 |
| C42 | H62 | 1.086448 |
| C43 | H64 | 1.087044 |
| C43 | H66 | 1.090425 |
| C43 | H65 | 1.090131 |
| C44 | H67 | 1.090033 |
| C44 | H69 | 1.090311 |
| C44 | H68 | 1.087052 |
| C45 | H72 | 1.087008 |
| C45 | H70 | 1.090839 |
| C45 | H71 | 1.090110 |
Solvation input
| CPCM Dielectric | -0.04478064Eh |
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 | -2111.36656430 | Eh |
| Nuclear Repulsion | 5824.35425286 | Eh |
| Electronic Energy | -7935.72081716 | Eh |
| One Electron Energy | -14477.25065275 | Eh |
| Two Electron Energy | 6541.52983559 | Eh |
| Potential Energy | -4214.27310471 | Eh |
| Kinetic Energy | 2102.90654041 | Eh |
| Virial Ratio | 2.00402301 | |
| Dispersion correction | -0.050486111 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.88728 | 5.06563 | 1.17836 |
| y | 12.27308 | -10.60833 | 1.66476 |
| z | -12.19257 | 9.65538 | -2.53719 |
| μ [Debye] | 8.27443 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2111.3665643 | Eh |
| Final Single Point Energy | -2111.41705041 | |
| CPCM Dielectric | -0.04478064 | Eh |
| Nuclear Repulsion | 5824.35425286 | Eh |
| Dispersion correction | -0.050486111 | Eh |
Report data
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