GENERAL INFO
| Title: | pyribenzoxim_CONF2_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429518 |
| 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 | 1.368955 |
| O1 | C34 | 1.346314 |
| O2 | C19 | 1.368705 |
| O2 | C35 | 1.345665 |
| O3 | C23 | 1.342119 |
| O3 | N9 | 1.381920 |
| O4 | C23 | 1.197084 |
| O5 | C36 | 1.319874 |
| O5 | C42 | 1.426186 |
| O6 | C37 | 1.321277 |
| O6 | C43 | 1.424604 |
| O7 | C38 | 1.321142 |
| O7 | C44 | 1.422978 |
| O8 | C45 | 1.426104 |
| O8 | C39 | 1.320001 |
| N9 | C15 | 1.274515 |
| N10 | C34 | 1.310060 |
| N10 | C36 | 1.329564 |
| N11 | C37 | 1.327306 |
| N11 | C35 | 1.312150 |
| N12 | C38 | 1.327971 |
| N12 | C34 | 1.313398 |
| N13 | C39 | 1.328678 |
| N13 | C35 | 1.310893 |
| C14 | C19 | 1.396662 |
| C14 | C23 | 1.483934 |
| C14 | C18 | 1.397963 |
| C15 | C16 | 1.481808 |
| C15 | C17 | 1.477574 |
| C16 | C24 | 1.393613 |
| C16 | C26 | 1.392656 |
| C17 | C27 | 1.394152 |
| C17 | C25 | 1.396491 |
| C18 | C20 | 1.384089 |
| C19 | C21 | 1.381968 |
| C20 | C22 | 1.384261 |
| C20 | H46 | 1.081757 |
| C21 | C22 | 1.385350 |
| C21 | H47 | 1.081699 |
| C22 | H48 | 1.081371 |
| C24 | H49 | 1.082808 |
| C24 | C28 | 1.386181 |
| C25 | H50 | 1.081859 |
| C25 | C29 | 1.384141 |
| C26 | C30 | 1.387351 |
| C26 | H51 | 1.081836 |
| C27 | H52 | 1.082328 |
| C27 | C31 | 1.387258 |
| C28 | H53 | 1.082109 |
| C28 | C32 | 1.388115 |
| C29 | H54 | 1.082177 |
| C29 | C33 | 1.390035 |
| C30 | H55 | 1.082272 |
| C30 | C32 | 1.387870 |
| C31 | H56 | 1.082039 |
| C31 | C33 | 1.386867 |
| C32 | H57 | 1.082386 |
| C33 | H58 | 1.082286 |
| C36 | C40 | 1.386440 |
| C37 | C41 | 1.389939 |
| C38 | C40 | 1.388908 |
| C39 | C41 | 1.387265 |
| C40 | H59 | 1.080252 |
| C41 | H60 | 1.080353 |
| C42 | H62 | 1.090238 |
| C42 | H61 | 1.086917 |
| C42 | H63 | 1.089634 |
| C43 | H66 | 1.090276 |
| C43 | H65 | 1.087107 |
| C43 | H64 | 1.090248 |
| C44 | H68 | 1.086979 |
| C44 | H67 | 1.090386 |
| C44 | H69 | 1.090589 |
| C45 | H72 | 1.090471 |
| C45 | H71 | 1.085912 |
| C45 | H70 | 1.089294 |
Solvation input
| CPCM Dielectric | -0.04100304Eh |
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 | -2111.37025324 | Eh |
| Nuclear Repulsion | 5865.25231618 | Eh |
| Electronic Energy | -7976.62256942 | Eh |
| One Electron Energy | -14560.73242419 | Eh |
| Two Electron Energy | 6584.10985477 | Eh |
| Potential Energy | -4214.25845607 | Eh |
| Kinetic Energy | 2102.88820283 | Eh |
| Virial Ratio | 2.00403352 | |
| Dispersion correction | -0.049674473 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.42608 | 10.37247 | -1.05361 |
| y | 8.48304 | -8.05913 | 0.42391 |
| z | 2.13029 | -0.41351 | 1.71678 |
| μ [Debye] | 5.23211 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2111.37025324 | Eh |
| Final Single Point Energy | -2111.41992771 | |
| CPCM Dielectric | -0.04100304 | Eh |
| Nuclear Repulsion | 5865.25231618 | Eh |
| Dispersion correction | -0.049674473 | Eh |
Report data
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