GENERAL INFO
| Title: | Chromafenozide_CONF6_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344566 |
| 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 | 1.347559 |
| O1 | C16 | 1.413726 |
| O2 | C17 | 1.207688 |
| O3 | C18 | 1.208531 |
| N4 | C17 | 1.379214 |
| N4 | N5 | 1.368404 |
| N4 | C6 | 1.490525 |
| N5 | H45 | 1.007037 |
| N5 | C18 | 1.372613 |
| C6 | C11 | 1.529343 |
| C6 | C12 | 1.531022 |
| C6 | C13 | 1.529095 |
| C7 | C8 | 1.507043 |
| C7 | C10 | 1.401998 |
| C7 | C14 | 1.395814 |
| C8 | C9 | 1.521790 |
| C8 | H30 | 1.095497 |
| C8 | H31 | 1.091788 |
| C9 | C16 | 1.512252 |
| C9 | H32 | 1.091312 |
| C9 | H33 | 1.092867 |
| C10 | C15 | 1.398316 |
| C10 | C21 | 1.502137 |
| C11 | H34 | 1.091525 |
| C11 | H36 | 1.087014 |
| C11 | H35 | 1.089020 |
| C12 | H37 | 1.085549 |
| C12 | H38 | 1.090872 |
| C12 | H39 | 1.091382 |
| C13 | H41 | 1.089934 |
| C13 | H42 | 1.091866 |
| C13 | H40 | 1.089302 |
| C14 | C19 | 1.391147 |
| C15 | C20 | 1.395960 |
| C15 | C18 | 1.492086 |
| C16 | H43 | 1.097417 |
| C16 | H44 | 1.089696 |
| C17 | C22 | 1.499258 |
| C19 | H46 | 1.081772 |
| C19 | C20 | 1.375830 |
| C20 | H47 | 1.083330 |
| C21 | H49 | 1.091063 |
| C21 | H48 | 1.092537 |
| C21 | H50 | 1.083052 |
| C22 | C24 | 1.390271 |
| C22 | C23 | 1.385669 |
| C23 | C25 | 1.390426 |
| C23 | H51 | 1.083009 |
| C24 | H52 | 1.085086 |
| C24 | C26 | 1.387677 |
| C25 | C28 | 1.500410 |
| C25 | C27 | 1.389331 |
| C26 | C27 | 1.392048 |
| C26 | C29 | 1.500954 |
| C27 | H53 | 1.085023 |
| C28 | H56 | 1.090103 |
| C28 | H54 | 1.091995 |
| C28 | H55 | 1.089280 |
| C29 | H58 | 1.089730 |
| C29 | H59 | 1.089479 |
| C29 | H57 | 1.092101 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1267.92982925 | Eh |
| Nuclear Repulsion | 2920.74826339 | Eh |
| Electronic Energy | -4188.67809264 | Eh |
| One Electron Energy | -7530.88290122 | Eh |
| Two Electron Energy | 3342.20480859 | Eh |
| Potential Energy | -2530.23454180 | Eh |
| Kinetic Energy | 1262.30471255 | Eh |
| Virial Ratio | 2.00445623 | |
| Dispersion correction | -0.035479178 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.60540 | 1.54746 | 2.15286 |
| y | -3.40530 | 3.32496 | -0.08034 |
| z | -2.16843 | 1.19711 | -0.97132 |
| μ [Debye] | 6.00679 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1267.92982925 | Eh |
| Final Single Point Energy | -1267.96530843 | |
| Nuclear Repulsion | 2920.74826339 | Eh |
| Dispersion correction | -0.035479178 | Eh |
Report data
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