GENERAL INFO
| Title: | picarbutrazox_Z_CONF116_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400995 |
| 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 | 1.459850 |
| O1 | C15 | 1.324189 |
| O2 | C20 | 1.416038 |
| O2 | N7 | 1.352186 |
| O3 | C15 | 1.209722 |
| N4 | C15 | 1.365366 |
| N4 | C16 | 1.387766 |
| N4 | H40 | 1.011496 |
| N5 | C16 | 1.325694 |
| N5 | C17 | 1.326089 |
| N6 | C30 | 1.447037 |
| N6 | C22 | 1.334960 |
| N6 | N9 | 1.321688 |
| N7 | C18 | 1.273116 |
| N8 | C22 | 1.310769 |
| N8 | N10 | 1.330085 |
| N9 | N10 | 1.274572 |
| C11 | C14 | 1.522175 |
| C11 | C12 | 1.522071 |
| C11 | C13 | 1.521932 |
| C12 | H32 | 1.091417 |
| C12 | H33 | 1.088278 |
| C12 | H31 | 1.090812 |
| C13 | H34 | 1.091270 |
| C13 | H36 | 1.089888 |
| C13 | H35 | 1.091380 |
| C14 | H38 | 1.090853 |
| C14 | H37 | 1.091545 |
| C14 | H39 | 1.087851 |
| C16 | C21 | 1.397774 |
| C17 | C20 | 1.504764 |
| C17 | C23 | 1.384170 |
| C18 | C22 | 1.475407 |
| C18 | C19 | 1.472915 |
| C19 | C25 | 1.394074 |
| C19 | C26 | 1.398438 |
| C20 | H41 | 1.093165 |
| C20 | H42 | 1.091901 |
| C21 | C24 | 1.381435 |
| C21 | H43 | 1.076537 |
| C23 | H44 | 1.081618 |
| C23 | C24 | 1.387491 |
| C24 | H45 | 1.082306 |
| C25 | C27 | 1.387757 |
| C25 | H46 | 1.081710 |
| C26 | C28 | 1.382955 |
| C26 | H47 | 1.081900 |
| C27 | C29 | 1.385809 |
| C27 | H48 | 1.082130 |
| C28 | C29 | 1.390286 |
| C28 | H49 | 1.082292 |
| C29 | H50 | 1.082333 |
| C30 | H51 | 1.087914 |
| C30 | H52 | 1.085575 |
| C30 | H53 | 1.087225 |
Solvation input
| CPCM Dielectric | -0.03990626Eh |
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 | -1384.99986709 | Eh |
| Nuclear Repulsion | 2869.06228190 | Eh |
| Electronic Energy | -4254.06214899 | Eh |
| One Electron Energy | -7587.13811407 | Eh |
| Two Electron Energy | 3333.07596508 | Eh |
| Potential Energy | -2764.23368840 | Eh |
| Kinetic Energy | 1379.23382131 | Eh |
| Virial Ratio | 2.00418062 | |
| Dispersion correction | -0.026277839 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.28724 | 29.16679 | -2.12046 |
| y | 10.85325 | -10.63991 | 0.21335 |
| z | 14.19481 | -11.90847 | 2.28634 |
| μ [Debye] | 7.94458 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99986709 | Eh |
| Final Single Point Energy | -1385.02614493 | |
| CPCM Dielectric | -0.03990626 | Eh |
| Nuclear Repulsion | 2869.0622819 | Eh |
| Dispersion correction | -0.026277839 | Eh |
Report data
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