GENERAL INFO
| Title: | picarbutrazox_E_CONF272_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401358 |
| 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 | 1.458736 |
| O1 | C15 | 1.323934 |
| O2 | C20 | 1.420398 |
| O2 | N7 | 1.347030 |
| O3 | C15 | 1.210034 |
| N4 | C16 | 1.387499 |
| N4 | H40 | 1.011218 |
| N4 | C15 | 1.364940 |
| N5 | C16 | 1.328589 |
| N5 | C17 | 1.325043 |
| N6 | N9 | 1.322065 |
| N6 | C22 | 1.341480 |
| N6 | C30 | 1.448123 |
| N7 | C18 | 1.274330 |
| N8 | C22 | 1.314031 |
| N8 | N10 | 1.324664 |
| N9 | N10 | 1.275509 |
| C11 | C13 | 1.522079 |
| C11 | C12 | 1.522178 |
| C11 | C14 | 1.522145 |
| C12 | H32 | 1.090944 |
| C12 | H33 | 1.088080 |
| C12 | H31 | 1.091512 |
| C13 | H34 | 1.091542 |
| C13 | H35 | 1.090915 |
| C13 | H36 | 1.088264 |
| C14 | H38 | 1.091239 |
| C14 | H39 | 1.089809 |
| C14 | H37 | 1.091288 |
| C16 | C21 | 1.395478 |
| C17 | C20 | 1.504293 |
| C17 | C23 | 1.387654 |
| C18 | C19 | 1.480441 |
| C18 | C22 | 1.457831 |
| C19 | C25 | 1.391355 |
| C19 | C26 | 1.392483 |
| C20 | H42 | 1.091555 |
| C20 | H41 | 1.092119 |
| C21 | H43 | 1.076774 |
| C21 | C24 | 1.383431 |
| C23 | H44 | 1.081680 |
| C23 | C24 | 1.384937 |
| C24 | H45 | 1.082397 |
| C25 | C27 | 1.387326 |
| C25 | H46 | 1.082587 |
| C26 | H47 | 1.082755 |
| C26 | C28 | 1.386138 |
| C27 | H48 | 1.082140 |
| C27 | C29 | 1.388073 |
| C28 | H49 | 1.082268 |
| C28 | C29 | 1.388447 |
| C29 | H50 | 1.082415 |
| C30 | H53 | 1.086443 |
| C30 | H52 | 1.085594 |
| C30 | H51 | 1.086568 |
Solvation input
| CPCM Dielectric | -0.04065363Eh |
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 | -1385.00063863 | Eh |
| Nuclear Repulsion | 2767.45745296 | Eh |
| Electronic Energy | -4152.45809159 | Eh |
| One Electron Energy | -7384.35571431 | Eh |
| Two Electron Energy | 3231.89762272 | Eh |
| Potential Energy | -2764.23930096 | Eh |
| Kinetic Energy | 1379.23866233 | Eh |
| Virial Ratio | 2.00417765 | |
| Dispersion correction | -0.025022264 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.64833 | 29.00667 | -0.64166 |
| y | 14.62728 | -13.69917 | 0.92812 |
| z | -18.59591 | 15.59528 | -3.00063 |
| μ [Debye] | 8.14839 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00063863 | Eh |
| Final Single Point Energy | -1385.02566089 | |
| CPCM Dielectric | -0.04065363 | Eh |
| Nuclear Repulsion | 2767.45745296 | Eh |
| Dispersion correction | -0.025022264 | Eh |
Report data
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