GENERAL INFO
| Title: | Chromafenozide_CONF29_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344533 |
| 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 | 1.351515 |
| O1 | C16 | 1.425634 |
| O2 | C17 | 1.220370 |
| O3 | C18 | 1.222009 |
| N4 | N5 | 1.366700 |
| N4 | C17 | 1.357985 |
| N4 | C6 | 1.497594 |
| N5 | H45 | 1.010656 |
| N5 | C18 | 1.353596 |
| C6 | C12 | 1.526606 |
| C6 | C11 | 1.528638 |
| C6 | C13 | 1.529085 |
| C7 | C8 | 1.506661 |
| C7 | C10 | 1.400961 |
| C7 | C14 | 1.398636 |
| C8 | H31 | 1.091263 |
| C8 | H30 | 1.094604 |
| C8 | C9 | 1.520818 |
| C9 | C16 | 1.508196 |
| C9 | H32 | 1.090437 |
| C9 | H33 | 1.092787 |
| C10 | C15 | 1.399178 |
| C10 | C21 | 1.502543 |
| C11 | H34 | 1.090900 |
| C11 | H35 | 1.090636 |
| C11 | H36 | 1.087497 |
| C12 | H38 | 1.089988 |
| C12 | H39 | 1.090365 |
| C12 | H37 | 1.090127 |
| C13 | H40 | 1.089848 |
| C13 | H42 | 1.090693 |
| C13 | H41 | 1.087248 |
| C14 | C19 | 1.392297 |
| C15 | C18 | 1.484985 |
| C15 | C20 | 1.395052 |
| C16 | H43 | 1.095578 |
| C16 | H44 | 1.088985 |
| C17 | C22 | 1.499074 |
| C19 | C20 | 1.377000 |
| C19 | H46 | 1.082491 |
| C20 | H47 | 1.083089 |
| C21 | H49 | 1.088865 |
| C21 | H50 | 1.087268 |
| C21 | H48 | 1.091827 |
| C22 | C23 | 1.392592 |
| C22 | C24 | 1.384977 |
| C23 | C25 | 1.388650 |
| C23 | H51 | 1.084147 |
| C24 | H52 | 1.083882 |
| C24 | C26 | 1.395243 |
| C25 | C28 | 1.499407 |
| C25 | C27 | 1.395872 |
| C26 | C29 | 1.499074 |
| C26 | C27 | 1.388498 |
| C27 | H53 | 1.084885 |
| C28 | H56 | 1.090900 |
| C28 | H55 | 1.091146 |
| C28 | H54 | 1.089049 |
| C29 | H59 | 1.090654 |
| C29 | H57 | 1.089015 |
| C29 | H58 | 1.091375 |
Solvation input
| CPCM Dielectric | -0.05223872Eh |
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 | -1267.95216320 | Eh |
| Nuclear Repulsion | 2896.85881437 | Eh |
| Electronic Energy | -4164.81097757 | Eh |
| One Electron Energy | -7484.24506743 | Eh |
| Two Electron Energy | 3319.43408986 | Eh |
| Potential Energy | -2530.19769152 | Eh |
| Kinetic Energy | 1262.24552832 | Eh |
| Virial Ratio | 2.00452102 | |
| Dispersion correction | -0.034808996 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.23969 | 1.96219 | 3.20187 |
| y | 9.36252 | -7.33128 | 2.03124 |
| z | 2.03574 | -3.60602 | -1.57028 |
| μ [Debye] | 10.43181 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1267.9521632 | Eh |
| Final Single Point Energy | -1267.9869722 | |
| CPCM Dielectric | -0.05223872 | Eh |
| Nuclear Repulsion | 2896.85881437 | Eh |
| Dispersion correction | -0.034808996 | Eh |
Report data
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