GENERAL INFO
| Title: | pyribenzoxim_CONF4_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429523 |
| 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 | 1.367159 |
| O1 | C34 | 1.344642 |
| O2 | C19 | 1.364172 |
| O2 | C35 | 1.343238 |
| O3 | C23 | 1.352569 |
| O3 | N9 | 1.374283 |
| O4 | C23 | 1.191310 |
| O5 | C36 | 1.322629 |
| O5 | C42 | 1.416692 |
| O6 | C37 | 1.323444 |
| O6 | C43 | 1.418625 |
| O7 | C38 | 1.318502 |
| O7 | C44 | 1.422610 |
| O8 | C45 | 1.422241 |
| O8 | C39 | 1.320797 |
| N9 | C15 | 1.273236 |
| N10 | C36 | 1.327381 |
| N10 | C34 | 1.314434 |
| N11 | C37 | 1.324789 |
| N11 | C35 | 1.311898 |
| N12 | C34 | 1.310040 |
| N12 | C38 | 1.328782 |
| N13 | C39 | 1.327224 |
| N13 | C35 | 1.312746 |
| C14 | C19 | 1.396499 |
| C14 | C23 | 1.486666 |
| C14 | C18 | 1.397155 |
| C15 | C16 | 1.483198 |
| C15 | C17 | 1.478112 |
| C16 | C26 | 1.392986 |
| C16 | C24 | 1.392070 |
| C17 | C27 | 1.393308 |
| C17 | C25 | 1.396593 |
| C18 | C20 | 1.384414 |
| C19 | C21 | 1.383270 |
| C20 | C22 | 1.383108 |
| C20 | H46 | 1.081181 |
| C21 | C22 | 1.383853 |
| C21 | H47 | 1.081146 |
| C22 | H48 | 1.081485 |
| C24 | C28 | 1.387174 |
| C24 | H49 | 1.082164 |
| C25 | H50 | 1.081426 |
| C25 | C29 | 1.382442 |
| C26 | H51 | 1.082614 |
| C26 | C30 | 1.385612 |
| C27 | H52 | 1.082162 |
| C27 | C31 | 1.386946 |
| C28 | H53 | 1.081987 |
| C28 | C32 | 1.387281 |
| C29 | H54 | 1.081919 |
| C29 | C33 | 1.389361 |
| C30 | C32 | 1.387506 |
| C30 | H55 | 1.081972 |
| C31 | C33 | 1.385207 |
| C31 | H56 | 1.081908 |
| C32 | H57 | 1.082233 |
| C33 | H58 | 1.082039 |
| C36 | C40 | 1.388102 |
| C37 | C41 | 1.390122 |
| C38 | C40 | 1.387017 |
| C39 | C41 | 1.387107 |
| C40 | H59 | 1.078976 |
| C41 | H60 | 1.079086 |
| C42 | H63 | 1.086915 |
| C42 | H62 | 1.090323 |
| C42 | H61 | 1.091337 |
| C43 | H64 | 1.090178 |
| C43 | H66 | 1.087075 |
| C43 | H65 | 1.090312 |
| C44 | H69 | 1.090254 |
| C44 | H68 | 1.086855 |
| C44 | H67 | 1.089374 |
| C45 | H71 | 1.090416 |
| C45 | H70 | 1.086043 |
| C45 | H72 | 1.089134 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2111.34457216 | Eh |
| Nuclear Repulsion | 5837.15161625 | Eh |
| Electronic Energy | -7948.49618842 | Eh |
| One Electron Energy | -14501.51684565 | Eh |
| Two Electron Energy | 6553.02065724 | Eh |
| Potential Energy | -4214.28986017 | Eh |
| Kinetic Energy | 2102.94528801 | Eh |
| Virial Ratio | 2.00399406 | |
| Dispersion correction | -0.048930176 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.24454 | 10.58144 | -0.66310 |
| y | 8.43404 | -8.22247 | 0.21157 |
| z | 2.33260 | -1.35976 | 0.97284 |
| μ [Debye] | 3.04049 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2111.34457216 | Eh |
| Final Single Point Energy | -2111.39350234 | |
| Nuclear Repulsion | 5837.15161625 | Eh |
| Dispersion correction | -0.048930176 | Eh |
Report data
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