GENERAL INFO
| Title: | Chromafenozide_CONF50_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344544 |
| 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 | C16 | 1.422789 |
| O1 | C14 | 1.349669 |
| O2 | C17 | 1.217897 |
| O3 | C18 | 1.216095 |
| N4 | N5 | 1.367729 |
| N4 | C17 | 1.359032 |
| N4 | C6 | 1.499197 |
| N5 | H45 | 1.010279 |
| N5 | C18 | 1.356425 |
| C6 | C13 | 1.529678 |
| C6 | C12 | 1.527004 |
| C6 | C11 | 1.529401 |
| C7 | C14 | 1.395584 |
| C7 | C10 | 1.403331 |
| C7 | C8 | 1.506407 |
| C8 | C9 | 1.522466 |
| C8 | H31 | 1.091987 |
| C8 | H30 | 1.094960 |
| C9 | C16 | 1.509752 |
| C9 | H33 | 1.093167 |
| C9 | H32 | 1.091026 |
| C10 | C21 | 1.499808 |
| C10 | C15 | 1.393691 |
| C11 | H35 | 1.091495 |
| C11 | H36 | 1.090918 |
| C11 | H34 | 1.087611 |
| C12 | H39 | 1.090170 |
| C12 | H38 | 1.090686 |
| C12 | H37 | 1.090442 |
| C13 | H40 | 1.090205 |
| C13 | H42 | 1.091313 |
| C13 | H41 | 1.087037 |
| C14 | C19 | 1.393833 |
| C15 | C20 | 1.393859 |
| C15 | C18 | 1.496537 |
| C16 | H44 | 1.089690 |
| C16 | H43 | 1.096217 |
| C17 | C22 | 1.496160 |
| C19 | H46 | 1.082865 |
| C19 | C20 | 1.377301 |
| C20 | H47 | 1.083151 |
| C21 | H48 | 1.087152 |
| C21 | H50 | 1.090805 |
| C21 | H49 | 1.092470 |
| C22 | C23 | 1.391539 |
| C22 | C24 | 1.385759 |
| C23 | C25 | 1.388633 |
| C23 | H51 | 1.084557 |
| C24 | C26 | 1.394107 |
| C24 | H52 | 1.084307 |
| C25 | C27 | 1.394958 |
| C25 | C28 | 1.499700 |
| C26 | C29 | 1.499364 |
| C26 | C27 | 1.389399 |
| C27 | H53 | 1.085083 |
| C28 | H56 | 1.089702 |
| C28 | H55 | 1.090590 |
| C28 | H54 | 1.092207 |
| C29 | H58 | 1.091138 |
| C29 | H57 | 1.091579 |
| C29 | H59 | 1.089426 |
Solvation input
| CPCM Dielectric | -0.04366715Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1267.96181741 | Eh |
| Nuclear Repulsion | 2889.59623182 | Eh |
| Electronic Energy | -4157.55804924 | Eh |
| One Electron Energy | -7469.10860031 | Eh |
| Two Electron Energy | 3311.55055107 | Eh |
| Potential Energy | -2530.19742103 | Eh |
| Kinetic Energy | 1262.23560361 | Eh |
| Virial Ratio | 2.00453656 | |
| Dispersion correction | -0.035453423 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.74983 | 2.30571 | 3.05554 |
| y | -4.77449 | 4.47528 | -0.29921 |
| z | -8.19145 | 5.79693 | -2.39451 |
| μ [Debye] | 9.89655 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1267.96181741 | Eh |
| Final Single Point Energy | -1267.99727084 | |
| CPCM Dielectric | -0.04366715 | Eh |
| Nuclear Repulsion | 2889.59623182 | Eh |
| Dispersion correction | -0.035453423 | Eh |
Report data
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