GENERAL INFO
| Title: | picarbutrazox_E_CONF294_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401343 |
| 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 | 1.459148 |
| O1 | C15 | 1.324516 |
| O2 | C20 | 1.411376 |
| O2 | N7 | 1.346862 |
| O3 | C15 | 1.210122 |
| N4 | C16 | 1.387395 |
| N4 | H40 | 1.011651 |
| N4 | C15 | 1.364714 |
| N5 | C17 | 1.322292 |
| N5 | C16 | 1.327245 |
| N6 | N9 | 1.322970 |
| N6 | C30 | 1.448336 |
| N6 | C22 | 1.341556 |
| N7 | C18 | 1.274303 |
| N8 | N10 | 1.325152 |
| N8 | C22 | 1.314379 |
| N9 | N10 | 1.274947 |
| C11 | C13 | 1.522695 |
| C11 | C14 | 1.521953 |
| C11 | C12 | 1.522068 |
| C12 | H31 | 1.090871 |
| C12 | H32 | 1.091530 |
| C12 | H33 | 1.088345 |
| C13 | H35 | 1.089855 |
| C13 | H34 | 1.091312 |
| C13 | H36 | 1.091279 |
| C14 | H37 | 1.088040 |
| C14 | H39 | 1.090980 |
| C14 | H38 | 1.091573 |
| C16 | C21 | 1.394938 |
| C17 | C23 | 1.386951 |
| C17 | C20 | 1.507683 |
| C18 | C22 | 1.459502 |
| C18 | C19 | 1.480127 |
| C19 | C26 | 1.391979 |
| C19 | C25 | 1.393333 |
| C20 | H42 | 1.092198 |
| C20 | H41 | 1.094429 |
| C21 | C24 | 1.384346 |
| C21 | H43 | 1.077045 |
| C23 | C24 | 1.385489 |
| C23 | H44 | 1.082078 |
| C24 | H45 | 1.082380 |
| C25 | H46 | 1.082913 |
| C25 | C27 | 1.386353 |
| C26 | C28 | 1.386955 |
| C26 | H47 | 1.082476 |
| C27 | C29 | 1.388405 |
| C27 | H48 | 1.082296 |
| C28 | H49 | 1.082170 |
| C28 | C29 | 1.387714 |
| C29 | H50 | 1.082477 |
| C30 | H52 | 1.086484 |
| C30 | H51 | 1.085657 |
| C30 | H53 | 1.086205 |
Solvation input
| CPCM Dielectric | -0.04142756Eh |
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 | -1384.99981674 | Eh |
| Nuclear Repulsion | 2894.23480038 | Eh |
| Electronic Energy | -4279.23461713 | Eh |
| One Electron Energy | -7638.57934027 | Eh |
| Two Electron Energy | 3359.34472314 | Eh |
| Potential Energy | -2764.23333379 | Eh |
| Kinetic Energy | 1379.23351705 | Eh |
| Virial Ratio | 2.00418080 | |
| Dispersion correction | -0.026005386 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.07100 | 20.68868 | 1.61768 |
| y | 18.40064 | -16.98638 | 1.41426 |
| z | -2.01089 | 0.40706 | -1.60383 |
| μ [Debye] | 6.81530 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99981674 | Eh |
| Final Single Point Energy | -1385.02582213 | |
| CPCM Dielectric | -0.04142756 | Eh |
| Nuclear Repulsion | 2894.23480038 | Eh |
| Dispersion correction | -0.026005386 | Eh |
Report data
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