GENERAL INFO
| Title: | picarbutrazox_E_CONF285_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401349 |
| 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 | 1.457393 |
| O1 | C15 | 1.324437 |
| O2 | N7 | 1.347652 |
| O2 | C20 | 1.410738 |
| O3 | C15 | 1.209807 |
| N4 | C16 | 1.386642 |
| N4 | C15 | 1.364211 |
| N4 | H40 | 1.011590 |
| N5 | C17 | 1.320275 |
| N5 | C16 | 1.327964 |
| N6 | C22 | 1.341712 |
| N6 | C30 | 1.447713 |
| N6 | N9 | 1.323359 |
| N7 | C18 | 1.273954 |
| N8 | N10 | 1.325574 |
| N8 | C22 | 1.314190 |
| N9 | N10 | 1.274708 |
| C11 | C13 | 1.521786 |
| C11 | C14 | 1.521876 |
| C11 | C12 | 1.521909 |
| C12 | H31 | 1.090629 |
| C12 | H33 | 1.088387 |
| C12 | H32 | 1.091412 |
| C13 | H35 | 1.089726 |
| C13 | H34 | 1.091424 |
| C13 | H36 | 1.091385 |
| C14 | H37 | 1.087971 |
| C14 | H39 | 1.090688 |
| C14 | H38 | 1.091422 |
| C16 | C21 | 1.393553 |
| C17 | C20 | 1.509083 |
| C17 | C23 | 1.388145 |
| C18 | C22 | 1.460108 |
| C18 | C19 | 1.480494 |
| C19 | C26 | 1.393678 |
| C19 | C25 | 1.392058 |
| C20 | H41 | 1.091662 |
| C20 | H42 | 1.094850 |
| C21 | H43 | 1.077199 |
| C21 | C24 | 1.385641 |
| C23 | H44 | 1.082212 |
| C23 | C24 | 1.385023 |
| C24 | H45 | 1.082395 |
| C25 | H46 | 1.082200 |
| C25 | C27 | 1.387108 |
| C26 | C28 | 1.385921 |
| C26 | H47 | 1.082546 |
| C27 | H48 | 1.082175 |
| C27 | C29 | 1.387843 |
| C28 | C29 | 1.388421 |
| C28 | H49 | 1.082297 |
| C29 | H50 | 1.082446 |
| C30 | H53 | 1.086206 |
| C30 | H52 | 1.085611 |
| C30 | H51 | 1.086471 |
Solvation input
| CPCM Dielectric | -0.04051471Eh |
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 | -1384.99851160 | Eh |
| Nuclear Repulsion | 2916.59191786 | Eh |
| Electronic Energy | -4301.59042946 | Eh |
| One Electron Energy | -7683.11019866 | Eh |
| Two Electron Energy | 3381.51976920 | Eh |
| Potential Energy | -2764.24575404 | Eh |
| Kinetic Energy | 1379.24724244 | Eh |
| Virial Ratio | 2.00416986 | |
| Dispersion correction | -0.026554602 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.55986 | 23.87908 | 1.31922 |
| y | 5.03221 | -3.65209 | 1.38012 |
| z | -12.39743 | 10.52965 | -1.86778 |
| μ [Debye] | 6.78887 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.9985116 | Eh |
| Final Single Point Energy | -1385.0250662 | |
| CPCM Dielectric | -0.04051471 | Eh |
| Nuclear Repulsion | 2916.59191786 | Eh |
| Dispersion correction | -0.026554602 | Eh |
Report data
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