GENERAL INFO
| Title: | picarbutrazox_Z_CONF330_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400918 |
| 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 | C15 | 1.324631 |
| O1 | C11 | 1.459045 |
| O2 | N7 | 1.352417 |
| O2 | C20 | 1.423835 |
| O3 | C15 | 1.210097 |
| N4 | C15 | 1.364797 |
| N4 | H40 | 1.011365 |
| N4 | C16 | 1.387596 |
| N5 | C17 | 1.324613 |
| N5 | C16 | 1.328495 |
| N6 | C22 | 1.336538 |
| N6 | N9 | 1.321094 |
| N6 | C30 | 1.446476 |
| N7 | C18 | 1.273739 |
| N8 | N10 | 1.328209 |
| N8 | C22 | 1.311802 |
| N9 | N10 | 1.275853 |
| C11 | C13 | 1.522149 |
| C11 | C12 | 1.522248 |
| C11 | C14 | 1.522431 |
| C12 | H32 | 1.089754 |
| C12 | H33 | 1.091278 |
| C12 | H31 | 1.091363 |
| C13 | H35 | 1.091048 |
| C13 | H36 | 1.091489 |
| C13 | H34 | 1.088302 |
| C14 | H38 | 1.091546 |
| C14 | H39 | 1.087961 |
| C14 | H37 | 1.091062 |
| C16 | C21 | 1.395164 |
| C17 | C23 | 1.387340 |
| C17 | C20 | 1.504256 |
| C18 | C19 | 1.471981 |
| C18 | C22 | 1.472076 |
| C19 | C25 | 1.393455 |
| C19 | C26 | 1.398076 |
| C20 | H41 | 1.090896 |
| C20 | H42 | 1.092382 |
| C21 | C24 | 1.383859 |
| C21 | H43 | 1.076993 |
| C23 | H44 | 1.081907 |
| C23 | C24 | 1.384903 |
| C24 | H45 | 1.082307 |
| C25 | C27 | 1.387726 |
| C25 | H46 | 1.082061 |
| C26 | H47 | 1.081898 |
| C26 | C28 | 1.382765 |
| C27 | C29 | 1.385775 |
| C27 | H48 | 1.081976 |
| C28 | C29 | 1.390175 |
| C28 | H49 | 1.082215 |
| C29 | H50 | 1.082235 |
| C30 | H51 | 1.086939 |
| C30 | H53 | 1.085778 |
| C30 | H52 | 1.085760 |
Solvation input
| CPCM Dielectric | -0.04106674Eh |
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 | -1385.00015260 | Eh |
| Nuclear Repulsion | 2795.81993912 | Eh |
| Electronic Energy | -4180.82009172 | Eh |
| One Electron Energy | -7441.46807174 | Eh |
| Two Electron Energy | 3260.64798002 | Eh |
| Potential Energy | -2764.22862360 | Eh |
| Kinetic Energy | 1379.22847100 | Eh |
| Virial Ratio | 2.00418472 | |
| Dispersion correction | -0.025208820 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.52516 | 34.53056 | -1.99460 |
| y | 15.14475 | -14.03663 | 1.10812 |
| z | 0.89066 | -3.32403 | -2.43338 |
| μ [Debye] | 8.47898 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.0001526 | Eh |
| Final Single Point Energy | -1385.02536142 | |
| CPCM Dielectric | -0.04106674 | Eh |
| Nuclear Repulsion | 2795.81993912 | Eh |
| Dispersion correction | -0.025208820 | Eh |
Report data
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