GENERAL INFO
| Title: | picarbutrazox_Z_CONF231_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400951 |
| 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 | 1.460387 |
| O1 | C15 | 1.324889 |
| O2 | C20 | 1.412876 |
| O2 | N7 | 1.355385 |
| O3 | C15 | 1.209807 |
| N4 | C16 | 1.387582 |
| N4 | C15 | 1.365603 |
| N4 | H40 | 1.011347 |
| N5 | C17 | 1.327595 |
| N5 | C16 | 1.325140 |
| N6 | N9 | 1.321708 |
| N6 | C30 | 1.445266 |
| N6 | C22 | 1.334406 |
| N7 | C18 | 1.275506 |
| N8 | C22 | 1.310760 |
| N8 | N10 | 1.330125 |
| N9 | N10 | 1.274759 |
| C11 | C13 | 1.521896 |
| C11 | C14 | 1.522223 |
| C11 | C12 | 1.522312 |
| C12 | H31 | 1.090916 |
| C12 | H33 | 1.091506 |
| C12 | H32 | 1.087808 |
| C13 | H36 | 1.091371 |
| C13 | H34 | 1.090916 |
| C13 | H35 | 1.088415 |
| C14 | H38 | 1.089966 |
| C14 | H37 | 1.091319 |
| C14 | H39 | 1.091451 |
| C16 | C21 | 1.397119 |
| C17 | C23 | 1.385017 |
| C17 | C20 | 1.505031 |
| C18 | C22 | 1.474557 |
| C18 | C19 | 1.472222 |
| C19 | C25 | 1.398844 |
| C19 | C26 | 1.394870 |
| C20 | H42 | 1.093744 |
| C20 | H41 | 1.091573 |
| C21 | C24 | 1.380838 |
| C21 | H43 | 1.076877 |
| C23 | H44 | 1.080398 |
| C23 | C24 | 1.388588 |
| C24 | H45 | 1.082460 |
| C25 | H46 | 1.081850 |
| C25 | C27 | 1.382986 |
| C26 | H47 | 1.081370 |
| C26 | C28 | 1.387706 |
| C27 | C29 | 1.390738 |
| C27 | H48 | 1.082338 |
| C28 | C29 | 1.385391 |
| C28 | H49 | 1.082211 |
| C29 | H50 | 1.082282 |
| C30 | H53 | 1.087515 |
| C30 | H52 | 1.086188 |
| C30 | H51 | 1.086113 |
Solvation input
| CPCM Dielectric | -0.03907419Eh |
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 | -1385.00074261 | Eh |
| Nuclear Repulsion | 2718.94888766 | Eh |
| Electronic Energy | -4103.94963027 | Eh |
| One Electron Energy | -7287.47543101 | Eh |
| Two Electron Energy | 3183.52580075 | Eh |
| Potential Energy | -2764.20215628 | Eh |
| Kinetic Energy | 1379.20141367 | Eh |
| Virial Ratio | 2.00420485 | |
| Dispersion correction | -0.024565739 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.05943 | 36.24139 | -0.81804 |
| y | 9.65467 | -6.73582 | 2.91886 |
| z | 5.64172 | -6.91144 | -1.26971 |
| μ [Debye] | 8.35362 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00074261 | Eh |
| Final Single Point Energy | -1385.02530835 | |
| CPCM Dielectric | -0.03907419 | Eh |
| Nuclear Repulsion | 2718.94888766 | Eh |
| Dispersion correction | -0.024565739 | Eh |
Report data
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