GENERAL INFO
| Title: | picarbutrazox_Z_CONF382_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400899 |
| 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 | 1.459032 |
| O1 | C15 | 1.324695 |
| O2 | N7 | 1.348254 |
| O2 | C20 | 1.417873 |
| O3 | C15 | 1.209783 |
| N4 | H40 | 1.011173 |
| N4 | C15 | 1.365214 |
| N4 | C16 | 1.386950 |
| N5 | C17 | 1.326130 |
| N5 | C16 | 1.326718 |
| N6 | C22 | 1.335865 |
| N6 | N9 | 1.321234 |
| N6 | C30 | 1.445756 |
| N7 | C18 | 1.275047 |
| N8 | C22 | 1.310922 |
| N8 | N10 | 1.329345 |
| N9 | N10 | 1.274305 |
| C11 | C14 | 1.522268 |
| C11 | C13 | 1.522558 |
| C11 | C12 | 1.522092 |
| C12 | H32 | 1.090536 |
| C12 | H31 | 1.088177 |
| C12 | H33 | 1.091127 |
| C13 | H35 | 1.091497 |
| C13 | H34 | 1.089842 |
| C13 | H36 | 1.091346 |
| C14 | H38 | 1.091218 |
| C14 | H37 | 1.087803 |
| C14 | H39 | 1.090602 |
| C16 | C21 | 1.396224 |
| C17 | C23 | 1.386488 |
| C17 | C20 | 1.501561 |
| C18 | C22 | 1.474182 |
| C18 | C19 | 1.473313 |
| C19 | C25 | 1.398905 |
| C19 | C26 | 1.394512 |
| C20 | H41 | 1.093264 |
| C20 | H42 | 1.094230 |
| C21 | C24 | 1.382064 |
| C21 | H43 | 1.076775 |
| C23 | C24 | 1.386855 |
| C23 | H44 | 1.080611 |
| C24 | H45 | 1.082373 |
| C25 | C27 | 1.382656 |
| C25 | H46 | 1.081706 |
| C26 | H47 | 1.081380 |
| C26 | C28 | 1.388037 |
| C27 | C29 | 1.390225 |
| C27 | H48 | 1.082368 |
| C28 | C29 | 1.385256 |
| C28 | H49 | 1.082145 |
| C29 | H50 | 1.082168 |
| C30 | H53 | 1.085777 |
| C30 | H52 | 1.085703 |
| C30 | H51 | 1.087128 |
Solvation input
| CPCM Dielectric | -0.03793638Eh |
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 | -1384.99974290 | Eh |
| Nuclear Repulsion | 2701.72006307 | Eh |
| Electronic Energy | -4086.71980597 | Eh |
| One Electron Energy | -7252.66304100 | Eh |
| Two Electron Energy | 3165.94323503 | Eh |
| Potential Energy | -2764.22579913 | Eh |
| Kinetic Energy | 1379.22605623 | Eh |
| Virial Ratio | 2.00418618 | |
| Dispersion correction | -0.024265766 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.42273 | 37.07673 | -1.34600 |
| y | 8.82532 | -5.64504 | 3.18028 |
| z | 7.72946 | -7.13790 | 0.59156 |
| μ [Debye] | 8.90567 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.9997429 | Eh |
| Final Single Point Energy | -1385.02400867 | |
| CPCM Dielectric | -0.03793638 | Eh |
| Nuclear Repulsion | 2701.72006307 | Eh |
| Dispersion correction | -0.024265766 | Eh |
Report data
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