GENERAL INFO
| Title: | Chromafenozide_CONF12_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344543 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H30N2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C14 | 1.352051 |
| O1 | C16 | 1.425315 |
| O2 | C17 | 1.220547 |
| O3 | C18 | 1.222098 |
| N4 | N5 | 1.366876 |
| N4 | C17 | 1.358317 |
| N4 | C6 | 1.498190 |
| N5 | H45 | 1.010312 |
| N5 | C18 | 1.352279 |
| C6 | C12 | 1.529601 |
| C6 | C11 | 1.526767 |
| C6 | C13 | 1.528034 |
| C7 | C8 | 1.506571 |
| C7 | C10 | 1.402576 |
| C7 | C14 | 1.398604 |
| C8 | H30 | 1.091146 |
| C8 | H31 | 1.094507 |
| C8 | C9 | 1.521091 |
| C9 | H32 | 1.092668 |
| C9 | H33 | 1.090408 |
| C9 | C16 | 1.507857 |
| C10 | C15 | 1.398576 |
| C10 | C21 | 1.501734 |
| C11 | H36 | 1.090122 |
| C11 | H35 | 1.089946 |
| C11 | H34 | 1.090552 |
| C12 | H39 | 1.089821 |
| C12 | H37 | 1.090763 |
| C12 | H38 | 1.087200 |
| C13 | H42 | 1.090937 |
| C13 | H40 | 1.090618 |
| C13 | H41 | 1.087949 |
| C14 | C19 | 1.392211 |
| C15 | C18 | 1.486488 |
| C15 | C20 | 1.394398 |
| C16 | H43 | 1.088918 |
| C16 | H44 | 1.095529 |
| C17 | C22 | 1.497619 |
| C19 | C20 | 1.377114 |
| C19 | H46 | 1.082490 |
| C20 | H47 | 1.083200 |
| C21 | H49 | 1.089954 |
| C21 | H50 | 1.086542 |
| C21 | H48 | 1.092087 |
| C22 | C23 | 1.392921 |
| C22 | C24 | 1.384696 |
| C23 | H51 | 1.084175 |
| C23 | C25 | 1.388078 |
| C24 | C26 | 1.395554 |
| C24 | H52 | 1.084098 |
| C25 | C28 | 1.499459 |
| C25 | C27 | 1.396342 |
| C26 | C29 | 1.499224 |
| C26 | C27 | 1.388480 |
| C27 | H53 | 1.084916 |
| C28 | H56 | 1.089069 |
| C28 | H54 | 1.090946 |
| C28 | H55 | 1.091193 |
| C29 | H59 | 1.090919 |
| C29 | H57 | 1.089061 |
| C29 | H58 | 1.091192 |
Solvation input
| CPCM Dielectric | -0.05339859Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| 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 | -1267.95185781 | Eh |
| Nuclear Repulsion | 2890.55183199 | Eh |
| Electronic Energy | -4158.50368980 | Eh |
| One Electron Energy | -7471.62769326 | Eh |
| Two Electron Energy | 3313.12400346 | Eh |
| Potential Energy | -2530.19260986 | Eh |
| Kinetic Energy | 1262.24075206 | Eh |
| Virial Ratio | 2.00452458 | |
| Dispersion correction | -0.034671490 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.80133 | 2.28074 | 3.08207 |
| y | 10.07643 | -8.15809 | 1.91833 |
| z | 0.71237 | -2.46869 | -1.75632 |
| μ [Debye] | 10.25067 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1267.95185781 | Eh |
| Final Single Point Energy | -1267.9865293 | |
| CPCM Dielectric | -0.05339859 | Eh |
| Nuclear Repulsion | 2890.55183199 | Eh |
| Dispersion correction | -0.034671490 | Eh |
Report data
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