GENERAL INFO
| Title: | Chromafenozide_CONF14_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344573 |
| 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 | 1.348402 |
| O1 | C16 | 1.413223 |
| O2 | C17 | 1.207468 |
| O3 | C18 | 1.209623 |
| N4 | N5 | 1.364820 |
| N4 | C17 | 1.372647 |
| N4 | C6 | 1.492208 |
| N5 | H45 | 1.007468 |
| N5 | C18 | 1.367478 |
| C6 | C11 | 1.530083 |
| C6 | C13 | 1.528069 |
| C6 | C12 | 1.530808 |
| C7 | C8 | 1.507155 |
| C7 | C10 | 1.401557 |
| C7 | C14 | 1.396576 |
| C8 | H30 | 1.091942 |
| C8 | H31 | 1.095473 |
| C8 | C9 | 1.522379 |
| C9 | H32 | 1.092846 |
| C9 | H33 | 1.091309 |
| C9 | C16 | 1.512316 |
| C10 | C15 | 1.396123 |
| C10 | C21 | 1.503043 |
| C11 | H34 | 1.088596 |
| C11 | H36 | 1.091442 |
| C11 | H35 | 1.086892 |
| C12 | H39 | 1.091637 |
| C12 | H38 | 1.091023 |
| C12 | H37 | 1.086513 |
| C13 | H40 | 1.090828 |
| C13 | H42 | 1.090038 |
| C13 | H41 | 1.089433 |
| C14 | C19 | 1.391300 |
| C15 | C18 | 1.492222 |
| C15 | C20 | 1.395102 |
| C16 | H43 | 1.089781 |
| C16 | H44 | 1.097534 |
| C17 | C22 | 1.502037 |
| C19 | H46 | 1.081793 |
| C19 | C20 | 1.376292 |
| C20 | H47 | 1.083476 |
| C21 | H50 | 1.090971 |
| C21 | H48 | 1.092398 |
| C21 | H49 | 1.084687 |
| C22 | C23 | 1.388727 |
| C22 | C24 | 1.386076 |
| C23 | C25 | 1.390599 |
| C23 | H51 | 1.085036 |
| C24 | H52 | 1.083217 |
| C24 | C26 | 1.390750 |
| C25 | C27 | 1.391452 |
| C25 | C28 | 1.501502 |
| C26 | C27 | 1.390565 |
| C26 | C29 | 1.500029 |
| C27 | H53 | 1.084541 |
| C28 | H54 | 1.090983 |
| C28 | H55 | 1.089051 |
| C28 | H56 | 1.090767 |
| C29 | H57 | 1.090374 |
| C29 | H58 | 1.089104 |
| C29 | H59 | 1.090959 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1267.93104931 | Eh |
| Nuclear Repulsion | 2893.24620134 | Eh |
| Electronic Energy | -4161.17725065 | Eh |
| One Electron Energy | -7475.93632686 | Eh |
| Two Electron Energy | 3314.75907621 | Eh |
| Potential Energy | -2530.22583603 | Eh |
| Kinetic Energy | 1262.29478672 | Eh |
| Virial Ratio | 2.00446509 | |
| Dispersion correction | -0.034767205 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.08716 | 1.04317 | 2.13033 |
| y | 10.13347 | -9.20410 | 0.92937 |
| z | 0.41770 | -1.29084 | -0.87313 |
| μ [Debye] | 6.31081 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1267.93104931 | Eh |
| Final Single Point Energy | -1267.96581652 | |
| Nuclear Repulsion | 2893.24620134 | Eh |
| Dispersion correction | -0.034767205 | Eh |
Report data
This HTML file
