GENERAL INFO
| Title: | Chromafenozide_CONF32_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344531 |
| 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 | 1.352015 |
| O1 | C16 | 1.425840 |
| O2 | C17 | 1.220243 |
| O3 | C18 | 1.222410 |
| N4 | N5 | 1.366843 |
| N4 | C17 | 1.357693 |
| N4 | C6 | 1.497847 |
| N5 | H45 | 1.011655 |
| N5 | C18 | 1.353468 |
| C6 | C11 | 1.529462 |
| C6 | C13 | 1.526515 |
| C6 | C12 | 1.528265 |
| C7 | C10 | 1.401047 |
| C7 | C8 | 1.506808 |
| C7 | C14 | 1.398797 |
| C8 | H31 | 1.091419 |
| C8 | H30 | 1.094759 |
| C8 | C9 | 1.520940 |
| C9 | H32 | 1.090658 |
| C9 | C16 | 1.508143 |
| C9 | H33 | 1.093060 |
| C10 | C15 | 1.399380 |
| C10 | C21 | 1.502794 |
| C11 | H34 | 1.090048 |
| C11 | H36 | 1.090868 |
| C11 | H35 | 1.087029 |
| C12 | H39 | 1.091270 |
| C12 | H38 | 1.091008 |
| C12 | H37 | 1.088026 |
| C13 | H40 | 1.089948 |
| C13 | H42 | 1.089957 |
| C13 | H41 | 1.090333 |
| C14 | C19 | 1.392430 |
| C15 | C18 | 1.484970 |
| C15 | C20 | 1.394984 |
| C16 | H43 | 1.095688 |
| C16 | H44 | 1.088939 |
| C17 | C22 | 1.498688 |
| C19 | C20 | 1.377259 |
| C19 | H46 | 1.082447 |
| C20 | H47 | 1.083247 |
| C21 | H49 | 1.088557 |
| C21 | H50 | 1.087058 |
| C21 | H48 | 1.091762 |
| C22 | C23 | 1.388918 |
| C22 | C24 | 1.388624 |
| C23 | H51 | 1.084199 |
| C23 | C25 | 1.392010 |
| C24 | C26 | 1.391743 |
| C24 | H52 | 1.083603 |
| C25 | C27 | 1.391966 |
| C25 | C28 | 1.499405 |
| C26 | C27 | 1.392162 |
| C26 | C29 | 1.499372 |
| C27 | H53 | 1.085234 |
| C28 | H56 | 1.089231 |
| C28 | H54 | 1.089925 |
| C28 | H55 | 1.091925 |
| C29 | H58 | 1.091135 |
| C29 | H57 | 1.089071 |
| C29 | H59 | 1.090691 |
Solvation input
| CPCM Dielectric | -0.05287295Eh |
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 | -1267.95205605 | Eh |
| Nuclear Repulsion | 2895.13878235 | Eh |
| Electronic Energy | -4163.09083840 | Eh |
| One Electron Energy | -7480.82461783 | Eh |
| Two Electron Energy | 3317.73377943 | Eh |
| Potential Energy | -2530.19024831 | Eh |
| Kinetic Energy | 1262.23819226 | Eh |
| Virial Ratio | 2.00452677 | |
| Dispersion correction | -0.034744666 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.05366 | 2.06596 | 3.11962 |
| y | 9.49164 | -7.57005 | 1.92160 |
| z | 0.87006 | -2.82937 | -1.95930 |
| μ [Debye] | 10.56098 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1267.95205605 | Eh |
| Final Single Point Energy | -1267.98680072 | |
| CPCM Dielectric | -0.05287295 | Eh |
| Nuclear Repulsion | 2895.13878235 | Eh |
| Dispersion correction | -0.034744666 | Eh |
Report data
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