GENERAL INFO
| Title: | Chromafenozide_CONF8_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344565 |
| 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 | 1.347268 |
| O1 | C16 | 1.413595 |
| O2 | C17 | 1.207886 |
| O3 | C18 | 1.208376 |
| N4 | C17 | 1.379675 |
| N4 | N5 | 1.368323 |
| N4 | C6 | 1.490820 |
| N5 | H45 | 1.007025 |
| N5 | C18 | 1.371990 |
| C6 | C12 | 1.529338 |
| C6 | C13 | 1.530811 |
| C6 | C11 | 1.529360 |
| C7 | C8 | 1.507148 |
| C7 | C14 | 1.395933 |
| C7 | C10 | 1.401801 |
| C8 | C9 | 1.521638 |
| C8 | H31 | 1.091684 |
| C8 | H30 | 1.095525 |
| C9 | C16 | 1.512244 |
| C9 | H33 | 1.092917 |
| C9 | H32 | 1.091335 |
| C10 | C15 | 1.398044 |
| C10 | C21 | 1.502116 |
| C11 | H34 | 1.089928 |
| C11 | H35 | 1.091939 |
| C11 | H36 | 1.089361 |
| C12 | H39 | 1.091551 |
| C12 | H37 | 1.086928 |
| C12 | H38 | 1.089143 |
| C13 | H42 | 1.085549 |
| C13 | H41 | 1.090863 |
| C13 | H40 | 1.091443 |
| C14 | C19 | 1.391249 |
| C15 | C20 | 1.395653 |
| C15 | C18 | 1.491939 |
| C16 | H43 | 1.097395 |
| C16 | H44 | 1.089780 |
| C17 | C22 | 1.499081 |
| C19 | H46 | 1.081809 |
| C19 | C20 | 1.375873 |
| C20 | H47 | 1.083365 |
| C21 | H50 | 1.092714 |
| C21 | H49 | 1.083252 |
| C21 | H48 | 1.090952 |
| C22 | C23 | 1.388372 |
| C22 | C24 | 1.388083 |
| C23 | H51 | 1.082770 |
| C23 | C25 | 1.387819 |
| C24 | C26 | 1.390244 |
| C24 | H52 | 1.085088 |
| C25 | C28 | 1.500394 |
| C25 | C27 | 1.391769 |
| C26 | C29 | 1.501382 |
| C26 | C27 | 1.389677 |
| C27 | H53 | 1.085129 |
| C28 | H54 | 1.089642 |
| C28 | H55 | 1.089186 |
| C28 | H56 | 1.092510 |
| C29 | H57 | 1.090278 |
| C29 | H59 | 1.091811 |
| C29 | H58 | 1.089194 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1267.92996823 | Eh |
| Nuclear Repulsion | 2917.37113700 | Eh |
| Electronic Energy | -4185.30110522 | Eh |
| One Electron Energy | -7524.14208035 | Eh |
| Two Electron Energy | 3338.84097512 | Eh |
| Potential Energy | -2530.23243908 | Eh |
| Kinetic Energy | 1262.30247085 | Eh |
| Virial Ratio | 2.00445812 | |
| Dispersion correction | -0.035399085 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.57681 | 1.57253 | 2.14934 |
| y | -3.48643 | 3.40399 | -0.08244 |
| z | -2.50525 | 1.51526 | -0.99000 |
| μ [Debye] | 6.01850 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1267.92996823 | Eh |
| Final Single Point Energy | -1267.96536731 | |
| Nuclear Repulsion | 2917.371137 | Eh |
| Dispersion correction | -0.035399085 | Eh |
Report data
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