GENERAL INFO
| Title: | picarbutrazox_E_CONF292_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401345 |
| 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 | 1.458175 |
| O1 | C15 | 1.324636 |
| O2 | C20 | 1.411132 |
| O2 | N7 | 1.347699 |
| O3 | C15 | 1.209873 |
| N4 | C16 | 1.386675 |
| N4 | H40 | 1.011619 |
| N4 | C15 | 1.364571 |
| N5 | C17 | 1.321574 |
| N5 | C16 | 1.327353 |
| N6 | N9 | 1.323236 |
| N6 | C30 | 1.447392 |
| N6 | C22 | 1.341314 |
| N7 | C18 | 1.274534 |
| N8 | N10 | 1.324993 |
| N8 | C22 | 1.314437 |
| N9 | N10 | 1.274895 |
| C11 | C14 | 1.522153 |
| C11 | C12 | 1.521942 |
| C11 | C13 | 1.522011 |
| C12 | H32 | 1.087805 |
| C12 | H31 | 1.090342 |
| C12 | H33 | 1.091347 |
| C13 | H35 | 1.090511 |
| C13 | H34 | 1.091375 |
| C13 | H36 | 1.088134 |
| C14 | H37 | 1.089686 |
| C14 | H38 | 1.091358 |
| C14 | H39 | 1.091486 |
| C16 | C21 | 1.394524 |
| C17 | C20 | 1.507938 |
| C17 | C23 | 1.387211 |
| C18 | C22 | 1.459486 |
| C18 | C19 | 1.480776 |
| C19 | C26 | 1.392417 |
| C19 | C25 | 1.393490 |
| C20 | H42 | 1.092023 |
| C20 | H41 | 1.094465 |
| C21 | H43 | 1.077144 |
| C21 | C24 | 1.384670 |
| C23 | C24 | 1.385513 |
| C23 | H44 | 1.082108 |
| C24 | H45 | 1.082384 |
| C25 | H46 | 1.083064 |
| C25 | C27 | 1.386448 |
| C26 | C28 | 1.387161 |
| C26 | H47 | 1.082656 |
| C27 | C29 | 1.388730 |
| C27 | H48 | 1.082484 |
| C28 | H49 | 1.082456 |
| C28 | C29 | 1.387940 |
| C29 | H50 | 1.082591 |
| C30 | H53 | 1.086628 |
| C30 | H51 | 1.086370 |
| C30 | H52 | 1.085654 |
Solvation input
| CPCM Dielectric | -0.04119226Eh |
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 | -1384.99951617 | Eh |
| Nuclear Repulsion | 2899.24364948 | Eh |
| Electronic Energy | -4284.24316566 | Eh |
| One Electron Energy | -7648.57475899 | Eh |
| Two Electron Energy | 3364.33159333 | Eh |
| Potential Energy | -2764.23454389 | Eh |
| Kinetic Energy | 1379.23502771 | Eh |
| Virial Ratio | 2.00417948 | |
| Dispersion correction | -0.026099077 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.28795 | 20.84966 | 1.56171 |
| y | 17.55895 | -16.23731 | 1.32164 |
| z | -2.45313 | 0.74131 | -1.71182 |
| μ [Debye] | 6.78046 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99951617 | Eh |
| Final Single Point Energy | -1385.02561525 | |
| CPCM Dielectric | -0.04119226 | Eh |
| Nuclear Repulsion | 2899.24364948 | Eh |
| Dispersion correction | -0.026099077 | Eh |
Report data
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