GENERAL INFO
| Title: | pyribenzoxim_CONF69_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429513 |
| 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 | 1.373078 |
| O1 | C34 | 1.346390 |
| O2 | C19 | 1.366292 |
| O2 | C35 | 1.343140 |
| O3 | C23 | 1.344187 |
| O3 | N9 | 1.380248 |
| O4 | C23 | 1.197186 |
| O5 | C36 | 1.322423 |
| O5 | C42 | 1.423803 |
| O6 | C37 | 1.322761 |
| O6 | C43 | 1.424203 |
| O7 | C38 | 1.324494 |
| O7 | C44 | 1.424995 |
| O8 | C39 | 1.321254 |
| O8 | C45 | 1.425693 |
| N9 | C15 | 1.275762 |
| N10 | C34 | 1.313119 |
| N10 | C36 | 1.325908 |
| N11 | C35 | 1.313120 |
| N11 | C37 | 1.325581 |
| N12 | C34 | 1.310142 |
| N12 | C38 | 1.325306 |
| N13 | C39 | 1.329183 |
| N13 | C35 | 1.311996 |
| C14 | C18 | 1.397894 |
| C14 | C23 | 1.482686 |
| C14 | C19 | 1.400480 |
| C15 | C17 | 1.478844 |
| C15 | C16 | 1.477597 |
| C16 | C26 | 1.394134 |
| C16 | C24 | 1.393976 |
| C17 | C27 | 1.394053 |
| C17 | C25 | 1.395690 |
| C18 | C20 | 1.380277 |
| C19 | C21 | 1.384868 |
| C20 | H46 | 1.081629 |
| C20 | C22 | 1.383927 |
| C21 | H47 | 1.081842 |
| C21 | C22 | 1.384031 |
| C22 | H48 | 1.081412 |
| C24 | H49 | 1.081594 |
| C24 | C28 | 1.386212 |
| C25 | H50 | 1.082171 |
| C25 | C29 | 1.385178 |
| C26 | C30 | 1.385934 |
| C26 | H51 | 1.083122 |
| C27 | H52 | 1.082070 |
| C27 | C31 | 1.386403 |
| C28 | C32 | 1.388477 |
| C28 | H53 | 1.082143 |
| C29 | H54 | 1.082116 |
| C29 | C33 | 1.388882 |
| C30 | H55 | 1.082237 |
| C30 | C32 | 1.387847 |
| C31 | H56 | 1.081965 |
| C31 | C33 | 1.387899 |
| C32 | H57 | 1.082333 |
| C33 | H58 | 1.082255 |
| C36 | C40 | 1.391175 |
| C37 | C41 | 1.388998 |
| C38 | C40 | 1.386358 |
| C39 | C41 | 1.387633 |
| C40 | H59 | 1.080329 |
| C41 | H60 | 1.080240 |
| C42 | H63 | 1.090223 |
| C42 | H62 | 1.087136 |
| C42 | H61 | 1.090228 |
| C43 | H66 | 1.091022 |
| C43 | H64 | 1.087120 |
| C43 | H65 | 1.089133 |
| C44 | H69 | 1.089267 |
| C44 | H67 | 1.091182 |
| C44 | H68 | 1.087125 |
| C45 | H70 | 1.087012 |
| C45 | H71 | 1.090312 |
| C45 | H72 | 1.088259 |
Solvation input
| CPCM Dielectric | -0.04369290Eh |
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 | -2111.36877450 | Eh |
| Nuclear Repulsion | 5752.05153453 | Eh |
| Electronic Energy | -7863.42030903 | Eh |
| One Electron Energy | -14334.35495933 | Eh |
| Two Electron Energy | 6470.93465030 | Eh |
| Potential Energy | -4214.25309638 | Eh |
| Kinetic Energy | 2102.88432188 | Eh |
| Virial Ratio | 2.00403467 | |
| Dispersion correction | -0.047614475 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.44903 | 7.18619 | 0.73716 |
| y | 8.31974 | -7.33100 | 0.98874 |
| z | 3.19887 | -1.57822 | 1.62065 |
| μ [Debye] | 5.17649 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2111.3687745 | Eh |
| Final Single Point Energy | -2111.41638897 | |
| CPCM Dielectric | -0.0436929 | Eh |
| Nuclear Repulsion | 5752.05153453 | Eh |
| Dispersion correction | -0.047614475 | Eh |
Report data
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