GENERAL INFO
| Title: | Chromafenozide_CONF19_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344539 |
| 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 | 1.351768 |
| O1 | C16 | 1.425962 |
| O2 | C17 | 1.221479 |
| O3 | C18 | 1.221250 |
| N4 | N5 | 1.366152 |
| N4 | C17 | 1.362014 |
| N4 | C6 | 1.497812 |
| N5 | H45 | 1.010037 |
| N5 | C18 | 1.353885 |
| C6 | C11 | 1.528835 |
| C6 | C13 | 1.527218 |
| C6 | C12 | 1.528959 |
| C7 | C8 | 1.507019 |
| C7 | C14 | 1.397711 |
| C7 | C10 | 1.401754 |
| C8 | C9 | 1.520763 |
| C8 | H30 | 1.091372 |
| C8 | H31 | 1.094706 |
| C9 | H32 | 1.092906 |
| C9 | C16 | 1.508378 |
| C9 | H33 | 1.090470 |
| C10 | C15 | 1.399456 |
| C10 | C21 | 1.502377 |
| C11 | H35 | 1.090842 |
| C11 | H34 | 1.087499 |
| C11 | H36 | 1.090259 |
| C12 | H38 | 1.091118 |
| C12 | H37 | 1.090646 |
| C12 | H39 | 1.087235 |
| C13 | H41 | 1.089950 |
| C13 | H42 | 1.090804 |
| C13 | H40 | 1.090178 |
| C14 | C19 | 1.392463 |
| C15 | C20 | 1.394877 |
| C15 | C18 | 1.488084 |
| C16 | H43 | 1.089042 |
| C16 | H44 | 1.095505 |
| C17 | C22 | 1.495895 |
| C19 | H46 | 1.082497 |
| C19 | C20 | 1.377332 |
| C20 | H47 | 1.083132 |
| C21 | H50 | 1.092393 |
| C21 | H48 | 1.085943 |
| C21 | H49 | 1.089202 |
| C22 | C24 | 1.389097 |
| C22 | C23 | 1.390612 |
| C23 | C25 | 1.389515 |
| C23 | H51 | 1.083948 |
| C24 | H52 | 1.083888 |
| C24 | C26 | 1.391732 |
| C25 | C28 | 1.500126 |
| C25 | C27 | 1.393250 |
| C26 | C29 | 1.499292 |
| C26 | C27 | 1.391058 |
| C27 | H53 | 1.084554 |
| C28 | H56 | 1.091787 |
| C28 | H55 | 1.089055 |
| C28 | H54 | 1.089917 |
| C29 | H59 | 1.090579 |
| C29 | H57 | 1.091604 |
| C29 | H58 | 1.088959 |
Solvation input
| CPCM Dielectric | -0.05459021Eh |
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 | -1267.95239657 | Eh |
| Nuclear Repulsion | 2912.84016434 | Eh |
| Electronic Energy | -4180.79256090 | Eh |
| One Electron Energy | -7516.06704907 | Eh |
| Two Electron Energy | 3335.27448817 | Eh |
| Potential Energy | -2530.19654700 | Eh |
| Kinetic Energy | 1262.24415044 | Eh |
| Virial Ratio | 2.00452230 | |
| Dispersion correction | -0.035379716 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.64972 | 2.52579 | 3.17551 |
| y | -3.30865 | 3.49531 | 0.18666 |
| z | -1.73962 | -0.44318 | -2.18279 |
| μ [Debye] | 9.80596 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1267.95239657 | Eh |
| Final Single Point Energy | -1267.98777628 | |
| CPCM Dielectric | -0.05459021 | Eh |
| Nuclear Repulsion | 2912.84016434 | Eh |
| Dispersion correction | -0.035379716 | Eh |
Report data
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