GENERAL INFO
| Title: | Chromafenozide_CONF31_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344532 |
| 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 | 1.351915 |
| O1 | C16 | 1.425160 |
| O2 | C17 | 1.220427 |
| O3 | C18 | 1.221976 |
| N4 | N5 | 1.366149 |
| N4 | C17 | 1.358055 |
| N4 | C6 | 1.496885 |
| N5 | H45 | 1.010468 |
| N5 | C18 | 1.353708 |
| C6 | C12 | 1.526729 |
| C6 | C11 | 1.529031 |
| C6 | C13 | 1.528618 |
| C7 | C10 | 1.401513 |
| C7 | C8 | 1.506074 |
| C7 | C14 | 1.397742 |
| C8 | H31 | 1.091528 |
| C8 | H30 | 1.094543 |
| C8 | C9 | 1.521309 |
| C9 | H32 | 1.090369 |
| C9 | C16 | 1.508584 |
| C9 | H33 | 1.092570 |
| C10 | C15 | 1.399046 |
| C10 | C21 | 1.502019 |
| C11 | H35 | 1.090956 |
| C11 | H36 | 1.090579 |
| C11 | H34 | 1.087638 |
| C12 | H39 | 1.089965 |
| C12 | H37 | 1.090479 |
| C12 | H38 | 1.090084 |
| C13 | H40 | 1.090026 |
| C13 | H42 | 1.090608 |
| C13 | H41 | 1.087459 |
| C14 | C19 | 1.392360 |
| C15 | C18 | 1.485340 |
| C15 | C20 | 1.396045 |
| C16 | H43 | 1.095564 |
| C16 | H44 | 1.088975 |
| C17 | C22 | 1.499390 |
| C19 | C20 | 1.376737 |
| C19 | H46 | 1.082500 |
| C20 | H47 | 1.083097 |
| C21 | H50 | 1.090321 |
| C21 | H48 | 1.086685 |
| C21 | H49 | 1.092389 |
| C22 | C23 | 1.388549 |
| C22 | C24 | 1.388638 |
| C23 | C25 | 1.392538 |
| C23 | H51 | 1.084508 |
| C24 | H52 | 1.083578 |
| C24 | C26 | 1.391301 |
| C25 | C27 | 1.392088 |
| C25 | C28 | 1.499642 |
| C26 | C27 | 1.392224 |
| C26 | C29 | 1.499257 |
| C27 | H53 | 1.084573 |
| C28 | H54 | 1.090499 |
| C28 | H55 | 1.089145 |
| C28 | H56 | 1.091513 |
| C29 | H58 | 1.090082 |
| C29 | H59 | 1.089228 |
| C29 | H57 | 1.091807 |
Solvation input
| CPCM Dielectric | -0.05195216Eh |
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 | -1267.95181768 | Eh |
| Nuclear Repulsion | 2898.12310753 | Eh |
| Electronic Energy | -4166.07492521 | Eh |
| One Electron Energy | -7486.76149632 | Eh |
| Two Electron Energy | 3320.68657111 | Eh |
| Potential Energy | -2530.19562082 | Eh |
| Kinetic Energy | 1262.24380315 | Eh |
| Virial Ratio | 2.00452212 | |
| Dispersion correction | -0.034858783 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.38697 | 1.81588 | 3.20285 |
| y | 9.40416 | -7.30514 | 2.09901 |
| z | 2.33261 | -3.81811 | -1.48550 |
| μ [Debye] | 10.44020 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1267.95181768 | Eh |
| Final Single Point Energy | -1267.98667646 | |
| CPCM Dielectric | -0.05195216 | Eh |
| Nuclear Repulsion | 2898.12310753 | Eh |
| Dispersion correction | -0.034858783 | Eh |
Report data
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