GENERAL INFO
| Title: | picarbutrazox_Z_CONF52_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400880 |
| 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 | 1.456141 |
| O1 | C15 | 1.326727 |
| O2 | C20 | 1.413585 |
| O2 | N7 | 1.364023 |
| O3 | C15 | 1.211035 |
| N4 | C15 | 1.362160 |
| N4 | H40 | 1.021003 |
| N4 | C16 | 1.388561 |
| N5 | C16 | 1.324827 |
| N5 | C17 | 1.318734 |
| N6 | N9 | 1.323665 |
| N6 | C22 | 1.332369 |
| N6 | C30 | 1.446572 |
| N7 | C18 | 1.272371 |
| N8 | N10 | 1.329642 |
| N8 | C22 | 1.311723 |
| N9 | N10 | 1.273087 |
| C11 | C12 | 1.521822 |
| C11 | C14 | 1.522528 |
| C11 | C13 | 1.522846 |
| C12 | H32 | 1.091373 |
| C12 | H31 | 1.090926 |
| C12 | H33 | 1.088356 |
| C13 | H34 | 1.091275 |
| C13 | H35 | 1.091623 |
| C13 | H36 | 1.089841 |
| C14 | H38 | 1.088045 |
| C14 | H39 | 1.091700 |
| C14 | H37 | 1.090924 |
| C16 | C21 | 1.394129 |
| C17 | C23 | 1.387782 |
| C17 | C20 | 1.509980 |
| C18 | C22 | 1.475595 |
| C18 | C19 | 1.472460 |
| C19 | C25 | 1.394954 |
| C19 | C26 | 1.396623 |
| C20 | H42 | 1.094854 |
| C20 | H41 | 1.091846 |
| C21 | C24 | 1.386427 |
| C21 | H43 | 1.077687 |
| C23 | H44 | 1.082118 |
| C23 | C24 | 1.386728 |
| C24 | H45 | 1.082523 |
| C25 | C27 | 1.386685 |
| C25 | H46 | 1.081930 |
| C26 | C28 | 1.384091 |
| C26 | H47 | 1.082032 |
| C27 | H48 | 1.082314 |
| C27 | C29 | 1.386676 |
| C28 | H49 | 1.082242 |
| C28 | C29 | 1.389397 |
| C29 | H50 | 1.082289 |
| C30 | H51 | 1.085179 |
| C30 | H52 | 1.087187 |
| C30 | H53 | 1.086689 |
Solvation input
| CPCM Dielectric | -0.03764030Eh |
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 | -1384.99540261 | Eh |
| Nuclear Repulsion | 3016.37189743 | Eh |
| Electronic Energy | -4401.36730004 | Eh |
| One Electron Energy | -7884.20024809 | Eh |
| Two Electron Energy | 3482.83294805 | Eh |
| Potential Energy | -2764.23929604 | Eh |
| Kinetic Energy | 1379.24389343 | Eh |
| Virial Ratio | 2.00417005 | |
| Dispersion correction | -0.029079141 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.66749 | 15.43042 | 2.76294 |
| y | 14.94094 | -14.53419 | 0.40675 |
| z | -10.06995 | 9.53036 | -0.53959 |
| μ [Debye] | 7.22981 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99540261 | Eh |
| Final Single Point Energy | -1385.02448175 | |
| CPCM Dielectric | -0.0376403 | Eh |
| Nuclear Repulsion | 3016.37189743 | Eh |
| Dispersion correction | -0.029079141 | Eh |
Report data
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