GENERAL INFO
| Title: | picarbutrazox_E_CONF232_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401377 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C20H23N7O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C15 | 1.324265 |
| O1 | C11 | 1.458870 |
| O2 | C20 | 1.415228 |
| O2 | N7 | 1.348343 |
| O3 | C15 | 1.209983 |
| N4 | H40 | 1.011393 |
| N4 | C16 | 1.387352 |
| N4 | C15 | 1.365410 |
| N5 | C17 | 1.326239 |
| N5 | C16 | 1.326460 |
| N6 | C22 | 1.341207 |
| N6 | C30 | 1.447966 |
| N6 | N9 | 1.322675 |
| N7 | C18 | 1.274777 |
| N8 | N10 | 1.325233 |
| N8 | C22 | 1.313914 |
| N9 | N10 | 1.275353 |
| C11 | C12 | 1.522359 |
| C11 | C14 | 1.522384 |
| C11 | C13 | 1.522254 |
| C12 | H33 | 1.091475 |
| C12 | H31 | 1.090768 |
| C12 | H32 | 1.088157 |
| C13 | H35 | 1.090680 |
| C13 | H36 | 1.087989 |
| C13 | H34 | 1.091323 |
| C14 | H37 | 1.091424 |
| C14 | H39 | 1.089814 |
| C14 | H38 | 1.091474 |
| C16 | C21 | 1.396377 |
| C17 | C20 | 1.504860 |
| C17 | C23 | 1.386227 |
| C18 | C22 | 1.459273 |
| C18 | C19 | 1.479717 |
| C19 | C25 | 1.393015 |
| C19 | C26 | 1.392933 |
| C20 | H41 | 1.092303 |
| C20 | H42 | 1.093388 |
| C21 | H43 | 1.076828 |
| C21 | C24 | 1.381971 |
| C23 | H44 | 1.080810 |
| C23 | C24 | 1.387147 |
| C24 | H45 | 1.082394 |
| C25 | H46 | 1.082328 |
| C25 | C27 | 1.386652 |
| C26 | C28 | 1.386448 |
| C26 | H47 | 1.082837 |
| C27 | H48 | 1.082383 |
| C27 | C29 | 1.388321 |
| C28 | H49 | 1.082181 |
| C28 | C29 | 1.388189 |
| C29 | H50 | 1.082423 |
| C30 | H52 | 1.086730 |
| C30 | H51 | 1.086368 |
| C30 | H53 | 1.085628 |
Solvation input
| CPCM Dielectric | -0.03966468Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1385.00237912 | Eh |
| Nuclear Repulsion | 2745.84663084 | Eh |
| Electronic Energy | -4130.84900996 | Eh |
| One Electron Energy | -7340.87351031 | Eh |
| Two Electron Energy | 3210.02450035 | Eh |
| Potential Energy | -2764.22131633 | Eh |
| Kinetic Energy | 1379.21893721 | Eh |
| Virial Ratio | 2.00419327 | |
| Dispersion correction | -0.024968940 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.33192 | 32.25444 | -2.07748 |
| y | 22.20476 | -19.43372 | 2.77104 |
| z | -11.76432 | 11.89433 | 0.13001 |
| μ [Debye] | 8.80927 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00237912 | Eh |
| Final Single Point Energy | -1385.02734806 | |
| CPCM Dielectric | -0.03966468 | Eh |
| Nuclear Repulsion | 2745.84663084 | Eh |
| Dispersion correction | -0.024968940 | Eh |
Report data
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