GENERAL INFO
| Title: | picarbutrazox_E_CONF248_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401368 |
| 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 | 1.458161 |
| O1 | C15 | 1.325234 |
| O2 | N7 | 1.352372 |
| O2 | C20 | 1.411039 |
| O3 | C15 | 1.209855 |
| N4 | C15 | 1.363694 |
| N4 | C16 | 1.387226 |
| N4 | H40 | 1.011999 |
| N5 | C17 | 1.321377 |
| N5 | C16 | 1.326883 |
| N6 | C30 | 1.447622 |
| N6 | N9 | 1.322540 |
| N6 | C22 | 1.340945 |
| N7 | C18 | 1.274524 |
| N8 | N10 | 1.325201 |
| N8 | C22 | 1.314178 |
| N9 | N10 | 1.275290 |
| C11 | C14 | 1.522359 |
| C11 | C12 | 1.521600 |
| C11 | C13 | 1.522224 |
| C12 | H32 | 1.088359 |
| C12 | H33 | 1.090932 |
| C12 | H31 | 1.091432 |
| C13 | H35 | 1.089744 |
| C13 | H34 | 1.091537 |
| C13 | H36 | 1.091541 |
| C14 | H38 | 1.088136 |
| C14 | H37 | 1.090895 |
| C14 | H39 | 1.091517 |
| C16 | C21 | 1.394491 |
| C17 | C23 | 1.387400 |
| C17 | C20 | 1.508586 |
| C18 | C22 | 1.459219 |
| C18 | C19 | 1.479636 |
| C19 | C25 | 1.390826 |
| C19 | C26 | 1.393161 |
| C20 | H41 | 1.092172 |
| C20 | H42 | 1.094285 |
| C21 | C24 | 1.385110 |
| C21 | H43 | 1.077393 |
| C23 | C24 | 1.385787 |
| C23 | H44 | 1.082092 |
| C24 | H45 | 1.082408 |
| C25 | H46 | 1.082340 |
| C25 | C27 | 1.387402 |
| C26 | H47 | 1.083116 |
| C26 | C28 | 1.386186 |
| C27 | H48 | 1.082261 |
| C27 | C29 | 1.387809 |
| C28 | C29 | 1.388688 |
| C28 | H49 | 1.082486 |
| C29 | H50 | 1.082409 |
| C30 | H51 | 1.085566 |
| C30 | H53 | 1.086361 |
| C30 | H52 | 1.086426 |
Solvation input
| CPCM Dielectric | -0.04192510Eh |
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 | -1384.99828803 | Eh |
| Nuclear Repulsion | 2945.58417206 | Eh |
| Electronic Energy | -4330.58246009 | Eh |
| One Electron Energy | -7741.19814528 | Eh |
| Two Electron Energy | 3410.61568519 | Eh |
| Potential Energy | -2764.23304991 | Eh |
| Kinetic Energy | 1379.23476188 | Eh |
| Virial Ratio | 2.00417879 | |
| Dispersion correction | -0.027907085 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.35302 | 23.67484 | 1.32181 |
| y | 13.65144 | -11.92191 | 1.72953 |
| z | -8.66510 | 7.18313 | -1.48197 |
| μ [Debye] | 6.69351 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99828803 | Eh |
| Final Single Point Energy | -1385.02619511 | |
| CPCM Dielectric | -0.0419251 | Eh |
| Nuclear Repulsion | 2945.58417206 | Eh |
| Dispersion correction | -0.027907085 | Eh |
Report data
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