GENERAL INFO
| Title: | Chromafenozide_CONF31_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344569 |
| 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 | 1.348288 |
| O1 | C16 | 1.413279 |
| O2 | C17 | 1.207834 |
| O3 | C18 | 1.210199 |
| N4 | N5 | 1.364126 |
| N4 | C17 | 1.372025 |
| N4 | C6 | 1.491669 |
| N5 | H45 | 1.007371 |
| N5 | C18 | 1.368296 |
| C6 | C12 | 1.527572 |
| C6 | C11 | 1.531169 |
| C6 | C13 | 1.530070 |
| C7 | C10 | 1.400620 |
| C7 | C8 | 1.507659 |
| C7 | C14 | 1.397512 |
| C8 | H31 | 1.091625 |
| C8 | H30 | 1.095600 |
| C8 | C9 | 1.522119 |
| C9 | H32 | 1.091228 |
| C9 | C16 | 1.511961 |
| C9 | H33 | 1.092618 |
| C10 | C15 | 1.397073 |
| C10 | C21 | 1.503462 |
| C11 | H35 | 1.091680 |
| C11 | H36 | 1.090983 |
| C11 | H34 | 1.086744 |
| C12 | H39 | 1.090145 |
| C12 | H37 | 1.089495 |
| C12 | H38 | 1.090433 |
| C13 | H40 | 1.089173 |
| C13 | H42 | 1.091358 |
| C13 | H41 | 1.086833 |
| C14 | C19 | 1.390948 |
| C15 | C18 | 1.489866 |
| C15 | C20 | 1.395048 |
| C16 | H43 | 1.097699 |
| C16 | H44 | 1.089728 |
| C17 | C22 | 1.503008 |
| C19 | H46 | 1.081791 |
| C19 | C20 | 1.376225 |
| C20 | H47 | 1.083289 |
| C21 | H50 | 1.089408 |
| C21 | H48 | 1.085621 |
| C21 | H49 | 1.091565 |
| C22 | C23 | 1.388309 |
| C22 | C24 | 1.387078 |
| C23 | C25 | 1.391376 |
| C23 | H51 | 1.084947 |
| C24 | H52 | 1.083151 |
| C24 | C26 | 1.390064 |
| C25 | C27 | 1.390590 |
| C25 | C28 | 1.501580 |
| C26 | C27 | 1.390934 |
| C26 | C29 | 1.500083 |
| C27 | H53 | 1.084548 |
| C28 | H54 | 1.090532 |
| C28 | H55 | 1.089036 |
| C28 | H56 | 1.091430 |
| C29 | H58 | 1.089830 |
| C29 | H59 | 1.089201 |
| C29 | H57 | 1.091410 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1267.93121798 | Eh |
| Nuclear Repulsion | 2899.88010583 | Eh |
| Electronic Energy | -4167.81132381 | Eh |
| One Electron Energy | -7489.23138821 | Eh |
| Two Electron Energy | 3321.42006440 | Eh |
| Potential Energy | -2530.22871090 | Eh |
| Kinetic Energy | 1262.29749292 | Eh |
| Virial Ratio | 2.00446307 | |
| Dispersion correction | -0.034968065 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.32419 | 0.87571 | 2.19990 |
| y | 9.14449 | -8.18599 | 0.95850 |
| z | 2.12994 | -2.84324 | -0.71330 |
| μ [Debye] | 6.36317 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1267.93121798 | Eh |
| Final Single Point Energy | -1267.96618604 | |
| Nuclear Repulsion | 2899.88010583 | Eh |
| Dispersion correction | -0.034968065 | Eh |
Report data
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