GENERAL INFO
| Title: | picarbutrazox_E_CONF81_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401257 |
| 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 | 1.459178 |
| O1 | C15 | 1.324443 |
| O2 | N7 | 1.345233 |
| O2 | C20 | 1.427805 |
| O3 | C15 | 1.209822 |
| N4 | H40 | 1.011427 |
| N4 | C15 | 1.364795 |
| N4 | C16 | 1.387683 |
| N5 | C17 | 1.326762 |
| N5 | C16 | 1.326781 |
| N6 | N9 | 1.323129 |
| N6 | C30 | 1.447619 |
| N6 | C22 | 1.341515 |
| N7 | C18 | 1.274098 |
| N8 | N10 | 1.325400 |
| N8 | C22 | 1.314167 |
| N9 | N10 | 1.274712 |
| C11 | C14 | 1.521936 |
| C11 | C13 | 1.522195 |
| C11 | C12 | 1.522150 |
| C12 | H32 | 1.091307 |
| C12 | H31 | 1.089755 |
| C12 | H33 | 1.091392 |
| C13 | H34 | 1.088164 |
| C13 | H35 | 1.090816 |
| C13 | H36 | 1.091454 |
| C14 | H38 | 1.088019 |
| C14 | H39 | 1.090794 |
| C14 | H37 | 1.091382 |
| C16 | C21 | 1.396605 |
| C17 | C23 | 1.386511 |
| C17 | C20 | 1.502685 |
| C18 | C22 | 1.459808 |
| C18 | C19 | 1.479643 |
| C19 | C25 | 1.392343 |
| C19 | C26 | 1.392940 |
| C20 | H42 | 1.089744 |
| C20 | H41 | 1.092179 |
| C21 | H43 | 1.077141 |
| C21 | C24 | 1.382663 |
| C23 | H44 | 1.081832 |
| C23 | C24 | 1.386528 |
| C24 | H45 | 1.082287 |
| C25 | C27 | 1.386489 |
| C25 | H46 | 1.082541 |
| C26 | C28 | 1.386522 |
| C26 | H47 | 1.082489 |
| C27 | C29 | 1.387855 |
| C27 | H48 | 1.082156 |
| C28 | H49 | 1.082233 |
| C28 | C29 | 1.388311 |
| C29 | H50 | 1.082425 |
| C30 | H52 | 1.086283 |
| C30 | H51 | 1.085677 |
| C30 | H53 | 1.086573 |
Solvation input
| CPCM Dielectric | -0.04085268Eh |
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 | -1385.00002600 | Eh |
| Nuclear Repulsion | 2836.06613073 | Eh |
| Electronic Energy | -4221.06615673 | Eh |
| One Electron Energy | -7521.71666815 | Eh |
| Two Electron Energy | 3300.65051142 | Eh |
| Potential Energy | -2764.23942512 | Eh |
| Kinetic Energy | 1379.23939912 | Eh |
| Virial Ratio | 2.00417667 | |
| Dispersion correction | -0.025760771 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.62805 | 25.93529 | 0.30724 |
| y | 8.02088 | -7.48648 | 0.53440 |
| z | -13.56732 | 10.70228 | -2.86504 |
| μ [Debye] | 7.44901 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.000026 | Eh |
| Final Single Point Energy | -1385.02578677 | |
| CPCM Dielectric | -0.04085268 | Eh |
| Nuclear Repulsion | 2836.06613073 | Eh |
| Dispersion correction | -0.025760771 | Eh |
Report data
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