GENERAL INFO
| Title: | picarbutrazox_Z_CONF148_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400981 |
| 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 | 1.457825 |
| O1 | C15 | 1.324401 |
| O2 | N7 | 1.352002 |
| O2 | C20 | 1.410695 |
| O3 | C15 | 1.209769 |
| N4 | C16 | 1.387163 |
| N4 | C15 | 1.364905 |
| N4 | H40 | 1.011281 |
| N5 | C16 | 1.328542 |
| N5 | C17 | 1.320271 |
| N6 | N9 | 1.321724 |
| N6 | C22 | 1.334967 |
| N6 | C30 | 1.446165 |
| N7 | C18 | 1.273081 |
| N8 | N10 | 1.329637 |
| N8 | C22 | 1.311431 |
| N9 | N10 | 1.274384 |
| C11 | C12 | 1.522183 |
| C11 | C13 | 1.521874 |
| C11 | C14 | 1.521937 |
| C12 | H33 | 1.091448 |
| C12 | H32 | 1.091385 |
| C12 | H31 | 1.089861 |
| C13 | H34 | 1.090857 |
| C13 | H35 | 1.091489 |
| C13 | H36 | 1.088093 |
| C14 | H38 | 1.091471 |
| C14 | H37 | 1.090867 |
| C14 | H39 | 1.088336 |
| C16 | C21 | 1.393228 |
| C17 | C20 | 1.508887 |
| C17 | C23 | 1.388097 |
| C18 | C22 | 1.475245 |
| C18 | C19 | 1.473799 |
| C19 | C26 | 1.394038 |
| C19 | C25 | 1.398094 |
| C20 | H42 | 1.094691 |
| C20 | H41 | 1.091550 |
| C21 | H43 | 1.077125 |
| C21 | C24 | 1.385477 |
| C23 | H44 | 1.082236 |
| C23 | C24 | 1.384537 |
| C24 | H45 | 1.082388 |
| C25 | C27 | 1.383437 |
| C25 | H46 | 1.081949 |
| C26 | H47 | 1.081787 |
| C26 | C28 | 1.387749 |
| C27 | H48 | 1.082310 |
| C27 | C29 | 1.389676 |
| C28 | H49 | 1.082176 |
| C28 | C29 | 1.386164 |
| C29 | H50 | 1.082374 |
| C30 | H53 | 1.086239 |
| C30 | H52 | 1.085759 |
| C30 | H51 | 1.088076 |
Solvation input
| CPCM Dielectric | -0.03977766Eh |
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 | -1384.99749430 | Eh |
| Nuclear Repulsion | 2916.61048171 | Eh |
| Electronic Energy | -4301.60797601 | Eh |
| One Electron Energy | -7682.11803629 | Eh |
| Two Electron Energy | 3380.51006028 | Eh |
| Potential Energy | -2764.23568976 | Eh |
| Kinetic Energy | 1379.23819546 | Eh |
| Virial Ratio | 2.00417571 | |
| Dispersion correction | -0.027029522 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.26063 | 29.52161 | -2.73901 |
| y | 12.08504 | -12.35216 | -0.26712 |
| z | -7.29679 | 5.99655 | -1.30024 |
| μ [Debye] | 7.73649 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.9974943 | Eh |
| Final Single Point Energy | -1385.02452382 | |
| CPCM Dielectric | -0.03977766 | Eh |
| Nuclear Repulsion | 2916.61048171 | Eh |
| Dispersion correction | -0.027029522 | Eh |
Report data
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