GENERAL INFO
| Title: | picarbutrazox_E_CONF309_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401337 |
| 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 | 1.459350 |
| O1 | C15 | 1.324218 |
| O2 | C20 | 1.412123 |
| O2 | N7 | 1.347373 |
| O3 | C15 | 1.209758 |
| N4 | H40 | 1.011520 |
| N4 | C15 | 1.364886 |
| N4 | C16 | 1.387246 |
| N5 | C17 | 1.323330 |
| N5 | C16 | 1.326997 |
| N6 | C30 | 1.448201 |
| N6 | N9 | 1.323010 |
| N6 | C22 | 1.341516 |
| N7 | C18 | 1.274554 |
| N8 | N10 | 1.324966 |
| N8 | C22 | 1.314268 |
| N9 | N10 | 1.275003 |
| C11 | C12 | 1.522338 |
| C11 | C13 | 1.522105 |
| C11 | C14 | 1.522552 |
| C12 | H33 | 1.088423 |
| C12 | H32 | 1.091079 |
| C12 | H31 | 1.091614 |
| C13 | H34 | 1.091253 |
| C13 | H35 | 1.088383 |
| C13 | H36 | 1.091637 |
| C14 | H37 | 1.089916 |
| C14 | H38 | 1.091346 |
| C14 | H39 | 1.091367 |
| C16 | C21 | 1.395759 |
| C17 | C23 | 1.386294 |
| C17 | C20 | 1.507199 |
| C18 | C22 | 1.460114 |
| C18 | C19 | 1.480002 |
| C19 | C26 | 1.393649 |
| C19 | C25 | 1.392292 |
| C20 | H42 | 1.094079 |
| C20 | H41 | 1.092305 |
| C21 | H43 | 1.077029 |
| C21 | C24 | 1.383495 |
| C23 | H44 | 1.081978 |
| C23 | C24 | 1.386189 |
| C24 | H45 | 1.082428 |
| C25 | H46 | 1.082356 |
| C25 | C27 | 1.387082 |
| C26 | C28 | 1.386157 |
| C26 | H47 | 1.082502 |
| C27 | H48 | 1.082123 |
| C27 | C29 | 1.387884 |
| C28 | H49 | 1.082361 |
| C28 | C29 | 1.388247 |
| C29 | H50 | 1.082426 |
| C30 | H51 | 1.086378 |
| C30 | H52 | 1.085678 |
| C30 | H53 | 1.086329 |
Solvation input
| CPCM Dielectric | -0.04165445Eh |
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 | -1385.00013121 | Eh |
| Nuclear Repulsion | 2877.42960610 | Eh |
| Electronic Energy | -4262.42973731 | Eh |
| One Electron Energy | -7604.87962012 | Eh |
| Two Electron Energy | 3342.44988281 | Eh |
| Potential Energy | -2764.23236596 | Eh |
| Kinetic Energy | 1379.23223475 | Eh |
| Virial Ratio | 2.00418196 | |
| Dispersion correction | -0.025860759 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.32522 | 27.00798 | 0.68276 |
| y | 4.67557 | -4.75316 | -0.07759 |
| z | -10.36223 | 7.75339 | -2.60883 |
| μ [Debye] | 6.85729 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00013121 | Eh |
| Final Single Point Energy | -1385.02599197 | |
| CPCM Dielectric | -0.04165445 | Eh |
| Nuclear Repulsion | 2877.4296061 | Eh |
| Dispersion correction | -0.025860759 | Eh |
Report data
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