GENERAL INFO
| Title: | picarbutrazox_E_CONF40_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401309 |
| 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 | 1.458897 |
| O1 | C15 | 1.323993 |
| O2 | C20 | 1.428039 |
| O2 | N7 | 1.344281 |
| O3 | C15 | 1.209905 |
| N4 | C15 | 1.365252 |
| N4 | H40 | 1.011533 |
| N4 | C16 | 1.387549 |
| N5 | C17 | 1.327580 |
| N5 | C16 | 1.326200 |
| N6 | N9 | 1.323037 |
| N6 | C30 | 1.447476 |
| N6 | C22 | 1.341301 |
| N7 | C18 | 1.274792 |
| N8 | C22 | 1.314373 |
| N8 | N10 | 1.325469 |
| N9 | N10 | 1.274880 |
| C11 | C14 | 1.521878 |
| C11 | C12 | 1.522460 |
| C11 | C13 | 1.522107 |
| C12 | H32 | 1.088028 |
| C12 | H31 | 1.091510 |
| C12 | H33 | 1.090756 |
| C13 | H35 | 1.091455 |
| C13 | H34 | 1.089770 |
| C13 | H36 | 1.091357 |
| C14 | H37 | 1.088110 |
| C14 | H38 | 1.091447 |
| C14 | H39 | 1.090810 |
| C16 | C21 | 1.397110 |
| C17 | C23 | 1.385762 |
| C17 | C20 | 1.502491 |
| C18 | C19 | 1.479891 |
| C18 | C22 | 1.458847 |
| C19 | C26 | 1.392635 |
| C19 | C25 | 1.392393 |
| C20 | H41 | 1.089579 |
| C20 | H42 | 1.091848 |
| C21 | C24 | 1.382059 |
| C21 | H43 | 1.077004 |
| C23 | H44 | 1.081624 |
| C23 | C24 | 1.387049 |
| C24 | H45 | 1.082284 |
| C25 | H46 | 1.082548 |
| C25 | C27 | 1.386722 |
| C26 | C28 | 1.386562 |
| C26 | H47 | 1.082423 |
| C27 | H48 | 1.082214 |
| C27 | C29 | 1.387960 |
| C28 | H49 | 1.082229 |
| C28 | C29 | 1.388204 |
| C29 | H50 | 1.082408 |
| C30 | H51 | 1.085760 |
| C30 | H52 | 1.085611 |
| C30 | H53 | 1.086611 |
Solvation input
| CPCM Dielectric | -0.04110831Eh |
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 | -1384.99990140 | Eh |
| Nuclear Repulsion | 2843.79078066 | Eh |
| Electronic Energy | -4228.79068206 | Eh |
| One Electron Energy | -7537.17046455 | Eh |
| Two Electron Energy | 3308.37978249 | Eh |
| Potential Energy | -2764.24001188 | Eh |
| Kinetic Energy | 1379.24011048 | Eh |
| Virial Ratio | 2.00417606 | |
| Dispersion correction | -0.025606792 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.21155 | 25.01378 | -0.19777 |
| y | 7.39488 | -4.57331 | 2.82157 |
| z | -14.72343 | 13.69615 | -1.02727 |
| μ [Debye] | 7.64893 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.9999014 | Eh |
| Final Single Point Energy | -1385.02550819 | |
| CPCM Dielectric | -0.04110831 | Eh |
| Nuclear Repulsion | 2843.79078066 | Eh |
| Dispersion correction | -0.025606792 | Eh |
Report data
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