GENERAL INFO
| Title: | picarbutrazox_E_CONF283_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401350 |
| 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 | C11 | 1.458822 |
| O1 | C15 | 1.324020 |
| O2 | N7 | 1.346093 |
| O2 | C20 | 1.416567 |
| O3 | C15 | 1.209756 |
| N4 | C16 | 1.387277 |
| N4 | C15 | 1.365387 |
| N4 | H40 | 1.011224 |
| N5 | C17 | 1.326871 |
| N5 | C16 | 1.326648 |
| N6 | N9 | 1.322936 |
| N6 | C30 | 1.447540 |
| N6 | C22 | 1.340987 |
| N7 | C18 | 1.275932 |
| N8 | C22 | 1.314344 |
| N8 | N10 | 1.325153 |
| N9 | N10 | 1.275031 |
| C11 | C13 | 1.522451 |
| C11 | C12 | 1.522151 |
| C11 | C14 | 1.521748 |
| C12 | H32 | 1.091379 |
| C12 | H31 | 1.089781 |
| C12 | H33 | 1.091366 |
| C13 | H35 | 1.091420 |
| C13 | H36 | 1.087766 |
| C13 | H34 | 1.090756 |
| C14 | H39 | 1.088221 |
| C14 | H37 | 1.090768 |
| C14 | H38 | 1.091311 |
| C16 | C21 | 1.396088 |
| C17 | C20 | 1.506487 |
| C17 | C23 | 1.387018 |
| C18 | C22 | 1.459113 |
| C18 | C19 | 1.479934 |
| C19 | C26 | 1.393365 |
| C19 | C25 | 1.392461 |
| C20 | H42 | 1.094575 |
| C20 | H41 | 1.090046 |
| C21 | C24 | 1.381635 |
| C21 | H43 | 1.076708 |
| C23 | C24 | 1.387029 |
| C23 | H44 | 1.080107 |
| C24 | H45 | 1.082332 |
| C25 | H46 | 1.082600 |
| C25 | C27 | 1.386683 |
| C26 | H47 | 1.082371 |
| C26 | C28 | 1.386160 |
| C27 | H48 | 1.082189 |
| C27 | C29 | 1.387855 |
| C28 | H49 | 1.082256 |
| C28 | C29 | 1.388400 |
| C29 | H50 | 1.082446 |
| C30 | H51 | 1.086480 |
| C30 | H52 | 1.085527 |
| C30 | H53 | 1.086179 |
Solvation input
| CPCM Dielectric | -0.04033814Eh |
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 | -1385.00012245 | Eh |
| Nuclear Repulsion | 2718.06374483 | Eh |
| Electronic Energy | -4103.06386729 | Eh |
| One Electron Energy | -7285.33794171 | Eh |
| Two Electron Energy | 3182.27407443 | Eh |
| Potential Energy | -2764.22770043 | Eh |
| Kinetic Energy | 1379.22757798 | Eh |
| Virial Ratio | 2.00418535 | |
| Dispersion correction | -0.024649526 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.45656 | 35.11334 | -3.34322 |
| y | 22.33764 | -21.56378 | 0.77386 |
| z | -5.60971 | 6.53378 | 0.92408 |
| μ [Debye] | 9.03318 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00012245 | Eh |
| Final Single Point Energy | -1385.02477198 | |
| CPCM Dielectric | -0.04033814 | Eh |
| Nuclear Repulsion | 2718.06374483 | Eh |
| Dispersion correction | -0.024649526 | Eh |
Report data
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