GENERAL INFO
| Title: | picarbutrazox_E_CONF205_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401388 |
| 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 | 1.324367 |
| O1 | C11 | 1.459871 |
| O2 | C20 | 1.418685 |
| O2 | N7 | 1.346765 |
| O3 | C15 | 1.209850 |
| N4 | C15 | 1.364990 |
| N4 | C16 | 1.387451 |
| N4 | H40 | 1.011344 |
| N5 | C16 | 1.328172 |
| N5 | C17 | 1.324703 |
| N6 | C22 | 1.342021 |
| N6 | N9 | 1.322776 |
| N6 | C30 | 1.448117 |
| N7 | C18 | 1.274009 |
| N8 | C22 | 1.313830 |
| N8 | N10 | 1.325664 |
| N9 | N10 | 1.274573 |
| C11 | C12 | 1.522197 |
| C11 | C14 | 1.522419 |
| C11 | C13 | 1.522288 |
| C12 | H33 | 1.088408 |
| C12 | H31 | 1.091367 |
| C12 | H32 | 1.091679 |
| C13 | H34 | 1.091401 |
| C13 | H35 | 1.089976 |
| C13 | H36 | 1.091404 |
| C14 | H38 | 1.091745 |
| C14 | H39 | 1.091219 |
| C14 | H37 | 1.088566 |
| C16 | C21 | 1.395213 |
| C17 | C20 | 1.504966 |
| C17 | C23 | 1.387518 |
| C18 | C19 | 1.480241 |
| C18 | C22 | 1.459793 |
| C19 | C25 | 1.393065 |
| C19 | C26 | 1.393321 |
| C20 | H41 | 1.093234 |
| C20 | H42 | 1.091981 |
| C21 | C24 | 1.383369 |
| C21 | H43 | 1.076770 |
| C23 | C24 | 1.385737 |
| C23 | H44 | 1.081369 |
| C24 | H45 | 1.082533 |
| C25 | H46 | 1.082349 |
| C25 | C27 | 1.386709 |
| C26 | C28 | 1.386609 |
| C26 | H47 | 1.082732 |
| C27 | H48 | 1.082441 |
| C27 | C29 | 1.388288 |
| C28 | H49 | 1.082442 |
| C28 | C29 | 1.388711 |
| C29 | H50 | 1.082483 |
| C30 | H51 | 1.086076 |
| C30 | H53 | 1.086866 |
| C30 | H52 | 1.085595 |
Solvation input
| CPCM Dielectric | -0.03963891Eh |
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 | -1385.00104130 | Eh |
| Nuclear Repulsion | 2768.93129644 | Eh |
| Electronic Energy | -4153.93233774 | Eh |
| One Electron Energy | -7387.04057784 | Eh |
| Two Electron Energy | 3233.10824011 | Eh |
| Potential Energy | -2764.22097864 | Eh |
| Kinetic Energy | 1379.21993734 | Eh |
| Virial Ratio | 2.00419158 | |
| Dispersion correction | -0.025484831 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.49000 | 29.72963 | -0.76037 |
| y | 12.21896 | -10.86719 | 1.35178 |
| z | -21.42239 | 18.40033 | -3.02206 |
| μ [Debye] | 8.63401 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.0010413 | Eh |
| Final Single Point Energy | -1385.02652613 | |
| CPCM Dielectric | -0.03963891 | Eh |
| Nuclear Repulsion | 2768.93129644 | Eh |
| Dispersion correction | -0.025484831 | Eh |
Report data
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