GENERAL INFO
| Title: | picarbutrazox_Z_CONF104_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401005 |
| 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 | 1.458795 |
| O1 | C15 | 1.324207 |
| O2 | N7 | 1.349208 |
| O2 | C20 | 1.427580 |
| O3 | C15 | 1.209881 |
| N4 | C16 | 1.386940 |
| N4 | H40 | 1.011394 |
| N4 | C15 | 1.365162 |
| N5 | C16 | 1.326807 |
| N5 | C17 | 1.327917 |
| N6 | C22 | 1.335793 |
| N6 | C30 | 1.446180 |
| N6 | N9 | 1.321275 |
| N7 | C18 | 1.274477 |
| N8 | C22 | 1.311079 |
| N8 | N10 | 1.329373 |
| N9 | N10 | 1.274696 |
| C11 | C13 | 1.521997 |
| C11 | C14 | 1.522061 |
| C11 | C12 | 1.522418 |
| C12 | H33 | 1.091425 |
| C12 | H31 | 1.090847 |
| C12 | H32 | 1.087973 |
| C13 | H34 | 1.090831 |
| C13 | H35 | 1.088256 |
| C13 | H36 | 1.091527 |
| C14 | H37 | 1.089720 |
| C14 | H39 | 1.091325 |
| C14 | H38 | 1.091431 |
| C16 | C21 | 1.396850 |
| C17 | C23 | 1.386165 |
| C17 | C20 | 1.502235 |
| C18 | C22 | 1.473876 |
| C18 | C19 | 1.473627 |
| C19 | C25 | 1.399028 |
| C19 | C26 | 1.394063 |
| C20 | H42 | 1.089034 |
| C20 | H41 | 1.092072 |
| C21 | C24 | 1.381939 |
| C21 | H43 | 1.077021 |
| C23 | H44 | 1.080964 |
| C23 | C24 | 1.387130 |
| C24 | H45 | 1.082262 |
| C25 | C27 | 1.382136 |
| C25 | H46 | 1.081219 |
| C26 | C28 | 1.388401 |
| C26 | H47 | 1.081310 |
| C27 | H48 | 1.082244 |
| C27 | C29 | 1.390346 |
| C28 | C29 | 1.385195 |
| C28 | H49 | 1.081960 |
| C29 | H50 | 1.082240 |
| C30 | H51 | 1.085808 |
| C30 | H53 | 1.086178 |
| C30 | H52 | 1.087132 |
Solvation input
| CPCM Dielectric | -0.03854739Eh |
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 | -1384.99932882 | Eh |
| Nuclear Repulsion | 2788.87163352 | Eh |
| Electronic Energy | -4173.87096234 | Eh |
| One Electron Energy | -7426.60982283 | Eh |
| Two Electron Energy | 3252.73886049 | Eh |
| Potential Energy | -2764.22897632 | Eh |
| Kinetic Energy | 1379.22964750 | Eh |
| Virial Ratio | 2.00418326 | |
| Dispersion correction | -0.025952962 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.81135 | 34.03573 | -1.77562 |
| y | 0.86456 | -1.23180 | -0.36724 |
| z | 12.98078 | -10.38081 | 2.59997 |
| μ [Debye] | 8.05694 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99932882 | Eh |
| Final Single Point Energy | -1385.02528178 | |
| CPCM Dielectric | -0.03854739 | Eh |
| Nuclear Repulsion | 2788.87163352 | Eh |
| Dispersion correction | -0.025952962 | Eh |
Report data
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