GENERAL INFO
| Title: | pyribenzoxim_CONF3_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429524 |
| 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 | 1.367014 |
| O1 | C34 | 1.344716 |
| O2 | C19 | 1.364230 |
| O2 | C35 | 1.343048 |
| O3 | C23 | 1.353082 |
| O3 | N9 | 1.374287 |
| O4 | C23 | 1.191273 |
| O5 | C36 | 1.318543 |
| O5 | C42 | 1.422552 |
| O6 | C37 | 1.323463 |
| O6 | C43 | 1.418684 |
| O7 | C38 | 1.322570 |
| O7 | C44 | 1.416671 |
| O8 | C45 | 1.422344 |
| O8 | C39 | 1.320806 |
| N9 | C15 | 1.273086 |
| N10 | C34 | 1.310058 |
| N10 | C36 | 1.328782 |
| N11 | C37 | 1.324778 |
| N11 | C35 | 1.311958 |
| N12 | C34 | 1.314373 |
| N12 | C38 | 1.327417 |
| N13 | C39 | 1.327149 |
| N13 | C35 | 1.312654 |
| C14 | C19 | 1.396543 |
| C14 | C23 | 1.486349 |
| C14 | C18 | 1.397636 |
| C15 | C16 | 1.483397 |
| C15 | C17 | 1.478176 |
| C16 | C26 | 1.392785 |
| C16 | C24 | 1.391934 |
| C17 | C27 | 1.393283 |
| C17 | C25 | 1.396931 |
| C18 | C20 | 1.384526 |
| C19 | C21 | 1.383203 |
| C20 | C22 | 1.383014 |
| C20 | H46 | 1.081210 |
| C21 | C22 | 1.383825 |
| C21 | H47 | 1.081160 |
| C22 | H48 | 1.081487 |
| C24 | C28 | 1.387213 |
| C24 | H49 | 1.082225 |
| C25 | C29 | 1.382210 |
| C25 | H50 | 1.081351 |
| C26 | H51 | 1.082667 |
| C26 | C30 | 1.385701 |
| C27 | H52 | 1.082092 |
| C27 | C31 | 1.387125 |
| C28 | C32 | 1.387286 |
| C28 | H53 | 1.081993 |
| C29 | H54 | 1.081917 |
| C29 | C33 | 1.389504 |
| C30 | C32 | 1.387489 |
| C30 | H55 | 1.081937 |
| C31 | C33 | 1.384968 |
| C31 | H56 | 1.081915 |
| C32 | H57 | 1.082235 |
| C33 | H58 | 1.082039 |
| C36 | C40 | 1.387031 |
| C37 | C41 | 1.390127 |
| C38 | C40 | 1.388081 |
| C39 | C41 | 1.387157 |
| C40 | H59 | 1.078949 |
| C41 | H60 | 1.079058 |
| C42 | H63 | 1.089320 |
| C42 | H62 | 1.090304 |
| C42 | H61 | 1.086859 |
| C43 | H65 | 1.090186 |
| C43 | H64 | 1.087102 |
| C43 | H66 | 1.090332 |
| C44 | H68 | 1.086932 |
| C44 | H67 | 1.090354 |
| C44 | H69 | 1.091351 |
| C45 | H70 | 1.090483 |
| C45 | H72 | 1.086102 |
| C45 | H71 | 1.089155 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2111.34428199 | Eh |
| Nuclear Repulsion | 5841.14684786 | Eh |
| Electronic Energy | -7952.49112985 | Eh |
| One Electron Energy | -14509.50314596 | Eh |
| Two Electron Energy | 6557.01201611 | Eh |
| Potential Energy | -4214.28902576 | Eh |
| Kinetic Energy | 2102.94474377 | Eh |
| Virial Ratio | 2.00399418 | |
| Dispersion correction | -0.049304852 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.34423 | 10.66416 | -0.68007 |
| y | 8.23425 | -8.05031 | 0.18394 |
| z | 2.32211 | -1.35991 | 0.96220 |
| μ [Debye] | 3.03119 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2111.34428199 | Eh |
| Final Single Point Energy | -2111.39358684 | |
| Nuclear Repulsion | 5841.14684786 | Eh |
| Dispersion correction | -0.049304852 | Eh |
Report data
This HTML file
