GENERAL INFO
| Title: | picarbutrazox_E_CONF148_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401402 |
| 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 | 1.324617 |
| O1 | C11 | 1.458425 |
| O2 | N7 | 1.346369 |
| O2 | C20 | 1.421706 |
| O3 | C15 | 1.209900 |
| N4 | H40 | 1.011284 |
| N4 | C15 | 1.364845 |
| N4 | C16 | 1.386823 |
| N5 | C16 | 1.328470 |
| N5 | C17 | 1.324328 |
| N6 | N9 | 1.323124 |
| N6 | C22 | 1.341869 |
| N6 | C30 | 1.447841 |
| N7 | C18 | 1.273718 |
| N8 | N10 | 1.325458 |
| N8 | C22 | 1.314105 |
| N9 | N10 | 1.274889 |
| C11 | C12 | 1.521947 |
| C11 | C13 | 1.522018 |
| C11 | C14 | 1.522333 |
| C12 | H31 | 1.090324 |
| C12 | H32 | 1.087742 |
| C12 | H33 | 1.091210 |
| C13 | H36 | 1.087910 |
| C13 | H35 | 1.090385 |
| C13 | H34 | 1.091135 |
| C14 | H38 | 1.091407 |
| C14 | H39 | 1.089643 |
| C14 | H37 | 1.091468 |
| C16 | C21 | 1.394898 |
| C17 | C20 | 1.504902 |
| C17 | C23 | 1.387447 |
| C18 | C19 | 1.480594 |
| C18 | C22 | 1.459049 |
| C19 | C26 | 1.392387 |
| C19 | C25 | 1.392554 |
| C20 | H42 | 1.091551 |
| C20 | H41 | 1.092786 |
| C21 | H43 | 1.077104 |
| C21 | C24 | 1.384042 |
| C23 | H44 | 1.081656 |
| C23 | C24 | 1.385271 |
| C24 | H45 | 1.082384 |
| C25 | C27 | 1.386736 |
| C25 | H46 | 1.082811 |
| C26 | C28 | 1.386821 |
| C26 | H47 | 1.082541 |
| C27 | H48 | 1.082302 |
| C27 | C29 | 1.388329 |
| C28 | H49 | 1.082443 |
| C28 | C29 | 1.388147 |
| C29 | H50 | 1.082401 |
| C30 | H51 | 1.085718 |
| C30 | H52 | 1.085536 |
| C30 | H53 | 1.087108 |
Solvation input
| CPCM Dielectric | -0.03976099Eh |
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 | -1385.00072196 | Eh |
| Nuclear Repulsion | 2784.69100494 | Eh |
| Electronic Energy | -4169.69172690 | Eh |
| One Electron Energy | -7418.60890874 | Eh |
| Two Electron Energy | 3248.91718184 | Eh |
| Potential Energy | -2764.23463190 | Eh |
| Kinetic Energy | 1379.23390994 | Eh |
| Virial Ratio | 2.00418117 | |
| Dispersion correction | -0.025740017 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.01885 | 28.53069 | -0.48816 |
| y | 9.37036 | -8.45327 | 0.91710 |
| z | -21.51188 | 18.35947 | -3.15241 |
| μ [Debye] | 8.43672 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00072196 | Eh |
| Final Single Point Energy | -1385.02646197 | |
| CPCM Dielectric | -0.03976099 | Eh |
| Nuclear Repulsion | 2784.69100494 | Eh |
| Dispersion correction | -0.025740017 | Eh |
Report data
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