GENERAL INFO
| Title: | picarbutrazox_E_CONF133_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401405 |
| 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 | 1.458780 |
| O1 | C15 | 1.324448 |
| O2 | N7 | 1.345829 |
| O2 | C20 | 1.422979 |
| O3 | C15 | 1.210095 |
| N4 | H40 | 1.011269 |
| N4 | C15 | 1.364853 |
| N4 | C16 | 1.387376 |
| N5 | C16 | 1.329122 |
| N5 | C17 | 1.324659 |
| N6 | N9 | 1.322908 |
| N6 | C22 | 1.341783 |
| N6 | C30 | 1.448341 |
| N7 | C18 | 1.273933 |
| N8 | C22 | 1.313994 |
| N8 | N10 | 1.325181 |
| N9 | N10 | 1.274975 |
| C11 | C13 | 1.522210 |
| C11 | C12 | 1.522400 |
| C11 | C14 | 1.522173 |
| C12 | H31 | 1.089935 |
| C12 | H32 | 1.091435 |
| C12 | H33 | 1.091331 |
| C13 | H34 | 1.088485 |
| C13 | H36 | 1.092038 |
| C13 | H35 | 1.091499 |
| C14 | H39 | 1.091485 |
| C14 | H38 | 1.088768 |
| C14 | H37 | 1.091826 |
| C16 | C21 | 1.395219 |
| C17 | C23 | 1.387682 |
| C17 | C20 | 1.504528 |
| C18 | C19 | 1.479800 |
| C18 | C22 | 1.459618 |
| C19 | C26 | 1.392731 |
| C19 | C25 | 1.392627 |
| C20 | H42 | 1.092899 |
| C20 | H41 | 1.091082 |
| C21 | H43 | 1.077084 |
| C21 | C24 | 1.384109 |
| C23 | H44 | 1.081811 |
| C23 | C24 | 1.385145 |
| C24 | H45 | 1.082464 |
| C25 | C27 | 1.386854 |
| C25 | H46 | 1.082207 |
| C26 | H47 | 1.082619 |
| C26 | C28 | 1.386660 |
| C27 | C29 | 1.387899 |
| C27 | H48 | 1.082407 |
| C28 | C29 | 1.388713 |
| C28 | H49 | 1.082207 |
| C29 | H50 | 1.082570 |
| C30 | H51 | 1.085980 |
| C30 | H52 | 1.086706 |
| C30 | H53 | 1.085840 |
Solvation input
| CPCM Dielectric | -0.03983962Eh |
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 | -1385.00051420 | Eh |
| Nuclear Repulsion | 2797.09875307 | Eh |
| Electronic Energy | -4182.09926728 | Eh |
| One Electron Energy | -7443.45292751 | Eh |
| Two Electron Energy | 3261.35366023 | Eh |
| Potential Energy | -2764.22247596 | Eh |
| Kinetic Energy | 1379.22196176 | Eh |
| Virial Ratio | 2.00418972 | |
| Dispersion correction | -0.025870035 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.23529 | 29.37300 | -0.86228 |
| y | 14.25911 | -11.24559 | 3.01352 |
| z | -13.22786 | 12.44415 | -0.78372 |
| μ [Debye] | 8.21243 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.0005142 | Eh |
| Final Single Point Energy | -1385.02638424 | |
| CPCM Dielectric | -0.03983962 | Eh |
| Nuclear Repulsion | 2797.09875307 | Eh |
| Dispersion correction | -0.025870035 | Eh |
Report data
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