GENERAL INFO
| Title: | Chromafenozide_CONF14_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344541 |
| 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 | 1.425405 |
| O1 | C14 | 1.351959 |
| O2 | C17 | 1.220574 |
| O3 | C18 | 1.222226 |
| N4 | N5 | 1.366859 |
| N4 | C17 | 1.357867 |
| N4 | C6 | 1.497841 |
| N5 | H45 | 1.010164 |
| N5 | C18 | 1.352048 |
| C6 | C11 | 1.528926 |
| C6 | C13 | 1.526442 |
| C6 | C12 | 1.527947 |
| C7 | C8 | 1.506501 |
| C7 | C10 | 1.402511 |
| C7 | C14 | 1.398587 |
| C8 | H30 | 1.091126 |
| C8 | H31 | 1.094511 |
| C8 | C9 | 1.521086 |
| C9 | C16 | 1.507806 |
| C9 | H33 | 1.090354 |
| C9 | H32 | 1.092604 |
| C10 | C15 | 1.398481 |
| C10 | C21 | 1.501755 |
| C11 | H36 | 1.090751 |
| C11 | H35 | 1.087008 |
| C11 | H34 | 1.089493 |
| C12 | H39 | 1.091163 |
| C12 | H38 | 1.090703 |
| C12 | H37 | 1.087802 |
| C13 | H42 | 1.089944 |
| C13 | H40 | 1.089994 |
| C13 | H41 | 1.090323 |
| C14 | C19 | 1.392261 |
| C15 | C18 | 1.486428 |
| C15 | C20 | 1.394442 |
| C16 | H43 | 1.088867 |
| C16 | H44 | 1.095395 |
| C17 | C22 | 1.497624 |
| C19 | H46 | 1.082450 |
| C19 | C20 | 1.377063 |
| C20 | H47 | 1.083209 |
| C21 | H48 | 1.090050 |
| C21 | H49 | 1.086538 |
| C21 | H50 | 1.092149 |
| C22 | C23 | 1.389397 |
| C22 | C24 | 1.387777 |
| C23 | C25 | 1.391508 |
| C23 | H51 | 1.084527 |
| C24 | H52 | 1.084087 |
| C24 | C26 | 1.392140 |
| C25 | C27 | 1.392954 |
| C25 | C28 | 1.499538 |
| C26 | C27 | 1.391866 |
| C26 | C29 | 1.498935 |
| C27 | H53 | 1.084539 |
| C28 | H54 | 1.090966 |
| C28 | H55 | 1.088995 |
| C28 | H56 | 1.091115 |
| C29 | H57 | 1.090511 |
| C29 | H58 | 1.089057 |
| C29 | H59 | 1.091334 |
Solvation input
| CPCM Dielectric | -0.05359745Eh |
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 | -1267.95184839 | Eh |
| Nuclear Repulsion | 2889.35328331 | Eh |
| Electronic Energy | -4157.30513170 | Eh |
| One Electron Energy | -7469.22825484 | Eh |
| Two Electron Energy | 3311.92312314 | Eh |
| Potential Energy | -2530.19892020 | Eh |
| Kinetic Energy | 1262.24707181 | Eh |
| Virial Ratio | 2.00451954 | |
| Dispersion correction | -0.034627872 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.62701 | 2.36399 | 2.99100 |
| y | 10.09544 | -8.20502 | 1.89042 |
| z | 0.26035 | -2.16850 | -1.90815 |
| μ [Debye] | 10.21816 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1267.95184839 | Eh |
| Final Single Point Energy | -1267.98647626 | |
| CPCM Dielectric | -0.05359745 | Eh |
| Nuclear Repulsion | 2889.35328331 | Eh |
| Dispersion correction | -0.034627872 | Eh |
Report data
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