GENERAL INFO
| Title: | picarbutrazox_E_CONF457_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401286 |
| 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 | 1.457831 |
| O1 | C15 | 1.323744 |
| O2 | C20 | 1.422634 |
| O2 | N7 | 1.345401 |
| O3 | C15 | 1.210019 |
| N4 | C15 | 1.364819 |
| N4 | C16 | 1.386238 |
| N4 | H40 | 1.011379 |
| N5 | C16 | 1.324418 |
| N5 | C17 | 1.327273 |
| N6 | N9 | 1.322335 |
| N6 | C30 | 1.447532 |
| N6 | C22 | 1.341039 |
| N7 | C18 | 1.274792 |
| N8 | C22 | 1.314198 |
| N8 | N10 | 1.325337 |
| N9 | N10 | 1.275226 |
| C11 | C13 | 1.522415 |
| C11 | C14 | 1.522248 |
| C11 | C12 | 1.522132 |
| C12 | H33 | 1.091641 |
| C12 | H31 | 1.091064 |
| C12 | H32 | 1.088326 |
| C13 | H35 | 1.091109 |
| C13 | H34 | 1.091565 |
| C13 | H36 | 1.088645 |
| C14 | H38 | 1.091335 |
| C14 | H39 | 1.091381 |
| C14 | H37 | 1.089870 |
| C16 | C21 | 1.398693 |
| C17 | C20 | 1.502488 |
| C17 | C23 | 1.383411 |
| C18 | C19 | 1.479354 |
| C18 | C22 | 1.460153 |
| C19 | C26 | 1.392738 |
| C19 | C25 | 1.392826 |
| C20 | H42 | 1.090755 |
| C20 | H41 | 1.092824 |
| C21 | H43 | 1.077213 |
| C21 | C24 | 1.381221 |
| C23 | H44 | 1.081519 |
| C23 | C24 | 1.388905 |
| C24 | H45 | 1.082142 |
| C25 | H46 | 1.081977 |
| C25 | C27 | 1.386520 |
| C26 | C28 | 1.386335 |
| C26 | H47 | 1.082265 |
| C27 | C29 | 1.387984 |
| C27 | H48 | 1.082036 |
| C28 | C29 | 1.387672 |
| C28 | H49 | 1.082123 |
| C29 | H50 | 1.082438 |
| C30 | H53 | 1.085722 |
| C30 | H52 | 1.085857 |
| C30 | H51 | 1.086656 |
Solvation input
| CPCM Dielectric | -0.04241221Eh |
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 | -1385.00121755 | Eh |
| Nuclear Repulsion | 2830.39547399 | Eh |
| Electronic Energy | -4215.39669154 | Eh |
| One Electron Energy | -7510.55846488 | Eh |
| Two Electron Energy | 3295.16177334 | Eh |
| Potential Energy | -2764.24289244 | Eh |
| Kinetic Energy | 1379.24167489 | Eh |
| Virial Ratio | 2.00417588 | |
| Dispersion correction | -0.025480999 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.85444 | 25.77623 | -0.07822 |
| y | 22.91287 | -20.37878 | 2.53409 |
| z | -4.69949 | 2.84743 | -1.85206 |
| μ [Debye] | 7.98053 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00121755 | Eh |
| Final Single Point Energy | -1385.02669855 | |
| CPCM Dielectric | -0.04241221 | Eh |
| Nuclear Repulsion | 2830.39547399 | Eh |
| Dispersion correction | -0.025480999 | Eh |
Report data
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