GENERAL INFO
| Title: | Chromafenozide_CONF13_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344574 |
| 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 | 1.348366 |
| O1 | C16 | 1.413472 |
| O2 | C17 | 1.207562 |
| O3 | C18 | 1.209981 |
| N4 | N5 | 1.364421 |
| N4 | C17 | 1.372101 |
| N4 | C6 | 1.492237 |
| N5 | H45 | 1.007241 |
| N5 | C18 | 1.367324 |
| C6 | C12 | 1.530473 |
| C6 | C11 | 1.527962 |
| C6 | C13 | 1.530927 |
| C7 | C8 | 1.507091 |
| C7 | C10 | 1.401359 |
| C7 | C14 | 1.396509 |
| C8 | H30 | 1.091606 |
| C8 | H31 | 1.095355 |
| C8 | C9 | 1.522100 |
| C9 | H32 | 1.092572 |
| C9 | H33 | 1.091102 |
| C9 | C16 | 1.512195 |
| C10 | C15 | 1.396581 |
| C10 | C21 | 1.502679 |
| C11 | H36 | 1.090506 |
| C11 | H35 | 1.090125 |
| C11 | H34 | 1.089506 |
| C12 | H39 | 1.088952 |
| C12 | H37 | 1.091333 |
| C12 | H38 | 1.086815 |
| C13 | H42 | 1.091573 |
| C13 | H40 | 1.090996 |
| C13 | H41 | 1.086791 |
| C14 | C19 | 1.391104 |
| C15 | C18 | 1.491553 |
| C15 | C20 | 1.395241 |
| C16 | H43 | 1.089754 |
| C16 | H44 | 1.097416 |
| C17 | C22 | 1.502429 |
| C19 | H46 | 1.081761 |
| C19 | C20 | 1.376333 |
| C20 | H47 | 1.083543 |
| C21 | H48 | 1.091341 |
| C21 | H49 | 1.092123 |
| C21 | H50 | 1.084369 |
| C22 | C23 | 1.389822 |
| C22 | C24 | 1.385043 |
| C23 | C25 | 1.389273 |
| C23 | H51 | 1.084742 |
| C24 | H52 | 1.083174 |
| C24 | C26 | 1.391918 |
| C25 | C28 | 1.501489 |
| C25 | C27 | 1.392488 |
| C26 | C29 | 1.500029 |
| C26 | C27 | 1.389277 |
| C27 | H53 | 1.084703 |
| C28 | H54 | 1.089434 |
| C28 | H56 | 1.089520 |
| C28 | H55 | 1.092025 |
| C29 | H57 | 1.090215 |
| C29 | H58 | 1.089131 |
| C29 | H59 | 1.091214 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1267.93119402 | Eh |
| Nuclear Repulsion | 2894.78858022 | Eh |
| Electronic Energy | -4162.71977424 | Eh |
| One Electron Energy | -7479.01043966 | Eh |
| Two Electron Energy | 3316.29066542 | Eh |
| Potential Energy | -2530.23070242 | Eh |
| Kinetic Energy | 1262.29950840 | Eh |
| Virial Ratio | 2.00446145 | |
| Dispersion correction | -0.034824608 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.25881 | 0.93336 | 2.19217 |
| y | 9.89733 | -8.96740 | 0.92994 |
| z | 1.11371 | -1.87225 | -0.75853 |
| μ [Debye] | 6.35235 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1267.93119402 | Eh |
| Final Single Point Energy | -1267.96601863 | |
| Nuclear Repulsion | 2894.78858022 | Eh |
| Dispersion correction | -0.034824608 | Eh |
Report data
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