GENERAL INFO
| Title: | pyribenzoxim_CONF2_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429525 |
| 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 | 1.367145 |
| O1 | C34 | 1.344516 |
| O2 | C19 | 1.364336 |
| O2 | C35 | 1.343205 |
| O3 | C23 | 1.352538 |
| O3 | N9 | 1.374435 |
| O4 | C23 | 1.191282 |
| O5 | C36 | 1.318509 |
| O5 | C42 | 1.422714 |
| O6 | C37 | 1.323638 |
| O6 | C43 | 1.418603 |
| O7 | C38 | 1.322654 |
| O7 | C44 | 1.416748 |
| O8 | C45 | 1.422503 |
| O8 | C39 | 1.320863 |
| N9 | C15 | 1.273236 |
| N10 | C34 | 1.309995 |
| N10 | C36 | 1.328683 |
| N11 | C37 | 1.324750 |
| N11 | C35 | 1.311923 |
| N12 | C38 | 1.327376 |
| N12 | C34 | 1.314411 |
| N13 | C39 | 1.327257 |
| N13 | C35 | 1.312794 |
| C14 | C19 | 1.396404 |
| C14 | C23 | 1.486742 |
| C14 | C18 | 1.397141 |
| C15 | C16 | 1.483212 |
| C15 | C17 | 1.478218 |
| C16 | C24 | 1.392956 |
| C16 | C26 | 1.392090 |
| C17 | C27 | 1.393342 |
| C17 | C25 | 1.396601 |
| C18 | C20 | 1.384411 |
| C19 | C21 | 1.383256 |
| C20 | C22 | 1.383130 |
| C20 | H46 | 1.081225 |
| C21 | C22 | 1.383890 |
| C21 | H47 | 1.081211 |
| C22 | H48 | 1.081482 |
| C24 | H49 | 1.082657 |
| C24 | C28 | 1.385671 |
| C25 | H50 | 1.081407 |
| C25 | C29 | 1.382483 |
| C26 | C30 | 1.387151 |
| C26 | H51 | 1.082152 |
| C27 | H52 | 1.082188 |
| C27 | C31 | 1.386953 |
| C28 | C32 | 1.387512 |
| C28 | H53 | 1.081951 |
| C29 | H54 | 1.081917 |
| C29 | C33 | 1.389365 |
| C30 | H55 | 1.081957 |
| C30 | C32 | 1.387256 |
| C31 | C33 | 1.385203 |
| C31 | H56 | 1.081910 |
| C32 | H57 | 1.082259 |
| C33 | H58 | 1.082038 |
| C36 | C40 | 1.387093 |
| C37 | C41 | 1.390095 |
| C38 | C40 | 1.388089 |
| C39 | C41 | 1.387112 |
| C40 | H59 | 1.078922 |
| C41 | H60 | 1.079027 |
| C42 | H62 | 1.090308 |
| C42 | H61 | 1.086843 |
| C42 | H63 | 1.089423 |
| C43 | H66 | 1.090249 |
| C43 | H65 | 1.087166 |
| C43 | H64 | 1.090397 |
| C44 | H68 | 1.086946 |
| C44 | H67 | 1.090360 |
| C44 | H69 | 1.091340 |
| C45 | H72 | 1.090562 |
| C45 | H71 | 1.086069 |
| C45 | H70 | 1.089227 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2111.34461947 | Eh |
| Nuclear Repulsion | 5834.86530066 | Eh |
| Electronic Energy | -7946.20992013 | Eh |
| One Electron Energy | -14496.94096430 | Eh |
| Two Electron Energy | 6550.73104417 | Eh |
| Potential Energy | -4214.28760956 | Eh |
| Kinetic Energy | 2102.94299010 | Eh |
| Virial Ratio | 2.00399518 | |
| Dispersion correction | -0.048899075 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.22620 | 10.56566 | -0.66054 |
| y | 8.38360 | -8.17957 | 0.20403 |
| z | 2.39898 | -1.42091 | 0.97807 |
| μ [Debye] | 3.04438 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2111.34461947 | Eh |
| Final Single Point Energy | -2111.39351854 | |
| Nuclear Repulsion | 5834.86530066 | Eh |
| Dispersion correction | -0.048899075 | Eh |
Report data
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