GENERAL INFO
| Title: | pyribenzoxim_CONF82_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429497 |
| 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 | 1.378464 |
| O1 | C34 | 1.352659 |
| O2 | C35 | 1.350101 |
| O2 | C19 | 1.373662 |
| O3 | N9 | 1.386702 |
| O3 | C23 | 1.337026 |
| O4 | C23 | 1.198345 |
| O5 | C36 | 1.322701 |
| O5 | C42 | 1.427745 |
| O6 | C37 | 1.325146 |
| O6 | C43 | 1.426149 |
| O7 | C38 | 1.322931 |
| O7 | C44 | 1.426145 |
| O8 | C45 | 1.424672 |
| O8 | C39 | 1.324337 |
| N9 | C15 | 1.276184 |
| N10 | C34 | 1.309152 |
| N10 | C36 | 1.327654 |
| N11 | C37 | 1.326839 |
| N11 | C35 | 1.315360 |
| N12 | C34 | 1.313717 |
| N12 | C38 | 1.329033 |
| N13 | C39 | 1.327576 |
| N13 | C35 | 1.309131 |
| C14 | C19 | 1.382445 |
| C14 | C18 | 1.394426 |
| C14 | C23 | 1.488107 |
| C15 | C16 | 1.477594 |
| C15 | C17 | 1.475272 |
| C16 | C26 | 1.392190 |
| C16 | C24 | 1.390983 |
| C17 | C27 | 1.394418 |
| C17 | C25 | 1.397054 |
| C18 | C20 | 1.377553 |
| C19 | C21 | 1.386479 |
| C20 | H46 | 1.081432 |
| C20 | C22 | 1.389966 |
| C21 | H47 | 1.081153 |
| C21 | C22 | 1.382982 |
| C22 | H48 | 1.081094 |
| C24 | H49 | 1.082474 |
| C24 | C28 | 1.386943 |
| C25 | C29 | 1.384394 |
| C25 | H50 | 1.081403 |
| C26 | H51 | 1.082261 |
| C26 | C30 | 1.385625 |
| C27 | H52 | 1.082079 |
| C27 | C31 | 1.386993 |
| C28 | H53 | 1.081859 |
| C28 | C32 | 1.387726 |
| C29 | C33 | 1.389846 |
| C29 | H54 | 1.081819 |
| C30 | C32 | 1.388628 |
| C30 | H55 | 1.080868 |
| C31 | H56 | 1.081653 |
| C31 | C33 | 1.387657 |
| C32 | H57 | 1.081881 |
| C33 | H58 | 1.081917 |
| C36 | C40 | 1.385812 |
| C37 | C41 | 1.388038 |
| C38 | C40 | 1.389808 |
| C39 | C41 | 1.386233 |
| C40 | H59 | 1.080094 |
| C41 | H60 | 1.080118 |
| C42 | H63 | 1.089038 |
| C42 | H62 | 1.089969 |
| C42 | H61 | 1.086441 |
| C43 | H66 | 1.086447 |
| C43 | H65 | 1.089553 |
| C43 | H64 | 1.089419 |
| C44 | H69 | 1.089413 |
| C44 | H68 | 1.086426 |
| C44 | H67 | 1.089329 |
| C45 | H70 | 1.086364 |
| C45 | H72 | 1.089252 |
| C45 | H71 | 1.089598 |
Solvation input
| CPCM Dielectric | -0.05436006Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2111.36031804 | Eh |
| Nuclear Repulsion | 5843.82841549 | Eh |
| Electronic Energy | -7955.18873353 | Eh |
| One Electron Energy | -14516.53541899 | Eh |
| Two Electron Energy | 6561.34668546 | Eh |
| Potential Energy | -4214.22160138 | Eh |
| Kinetic Energy | 2102.86128334 | Eh |
| Virial Ratio | 2.00404165 | |
| Dispersion correction | -0.051607071 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.91707 | 5.07685 | 1.15978 |
| y | 13.52717 | -11.42896 | 2.09821 |
| z | -11.22503 | 8.58496 | -2.64007 |
| μ [Debye] | 9.06448 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2111.36031804 | Eh |
| Final Single Point Energy | -2111.41192511 | |
| CPCM Dielectric | -0.05436006 | Eh |
| Nuclear Repulsion | 5843.82841549 | Eh |
| Dispersion correction | -0.051607071 | Eh |
Report data
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