GENERAL INFO
| Title: | picarbutrazox_Z_CONF40_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400894 |
| 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 | 1.325962 |
| O1 | C11 | 1.456510 |
| O2 | C20 | 1.412021 |
| O2 | N7 | 1.360521 |
| O3 | C15 | 1.211211 |
| N4 | C16 | 1.387030 |
| N4 | H40 | 1.019856 |
| N4 | C15 | 1.361786 |
| N5 | C16 | 1.326428 |
| N5 | C17 | 1.319016 |
| N6 | C22 | 1.332533 |
| N6 | C30 | 1.446374 |
| N6 | N9 | 1.323372 |
| N7 | C18 | 1.272935 |
| N8 | N10 | 1.330109 |
| N8 | C22 | 1.312217 |
| N9 | N10 | 1.273135 |
| C11 | C12 | 1.522482 |
| C11 | C14 | 1.522640 |
| C11 | C13 | 1.522033 |
| C12 | H32 | 1.090903 |
| C12 | H33 | 1.088218 |
| C12 | H31 | 1.091574 |
| C13 | H34 | 1.091418 |
| C13 | H35 | 1.090922 |
| C13 | H36 | 1.088266 |
| C14 | H39 | 1.091297 |
| C14 | H37 | 1.089841 |
| C14 | H38 | 1.091451 |
| C16 | C21 | 1.395110 |
| C17 | C23 | 1.387630 |
| C17 | C20 | 1.509458 |
| C18 | C22 | 1.475516 |
| C18 | C19 | 1.471897 |
| C19 | C26 | 1.397557 |
| C19 | C25 | 1.394609 |
| C20 | H41 | 1.091875 |
| C20 | H42 | 1.094728 |
| C21 | C24 | 1.386037 |
| C21 | H43 | 1.077147 |
| C23 | H44 | 1.082188 |
| C23 | C24 | 1.386049 |
| C24 | H45 | 1.082560 |
| C25 | H46 | 1.081853 |
| C25 | C27 | 1.387208 |
| C26 | C28 | 1.383446 |
| C26 | H47 | 1.081725 |
| C27 | H48 | 1.082026 |
| C27 | C29 | 1.386563 |
| C28 | H49 | 1.082171 |
| C28 | C29 | 1.389669 |
| C29 | H50 | 1.082244 |
| C30 | H53 | 1.085149 |
| C30 | H52 | 1.086306 |
| C30 | H51 | 1.084593 |
Solvation input
| CPCM Dielectric | -0.03731715Eh |
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 | -1384.99755464 | Eh |
| Nuclear Repulsion | 2974.38045470 | Eh |
| Electronic Energy | -4359.37800933 | Eh |
| One Electron Energy | -7800.36242193 | Eh |
| Two Electron Energy | 3440.98441260 | Eh |
| Potential Energy | -2764.23948467 | Eh |
| Kinetic Energy | 1379.24193003 | Eh |
| Virial Ratio | 2.00417303 | |
| Dispersion correction | -0.027688873 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.98205 | 17.76026 | 2.77822 |
| y | 11.69662 | -11.61027 | 0.08635 |
| z | -8.53650 | 8.21898 | -0.31753 |
| μ [Debye] | 7.11103 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99755464 | Eh |
| Final Single Point Energy | -1385.02524351 | |
| CPCM Dielectric | -0.03731715 | Eh |
| Nuclear Repulsion | 2974.3804547 | Eh |
| Dispersion correction | -0.027688873 | Eh |
Report data
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