GENERAL INFO
| Title: | picarbutrazox_Z_CONF252_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400942 |
| 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 | 1.458076 |
| O1 | C15 | 1.324293 |
| O2 | N7 | 1.349089 |
| O2 | C20 | 1.429841 |
| O3 | C15 | 1.209826 |
| N4 | C16 | 1.387430 |
| N4 | H40 | 1.011520 |
| N4 | C15 | 1.364746 |
| N5 | C17 | 1.327023 |
| N5 | C16 | 1.325455 |
| N6 | C22 | 1.335900 |
| N6 | N9 | 1.322069 |
| N6 | C30 | 1.446374 |
| N7 | C18 | 1.273258 |
| N8 | C22 | 1.311298 |
| N8 | N10 | 1.329540 |
| N9 | N10 | 1.274779 |
| C11 | C13 | 1.521941 |
| C11 | C12 | 1.522294 |
| C11 | C14 | 1.522021 |
| C12 | H31 | 1.090611 |
| C12 | H32 | 1.088057 |
| C12 | H33 | 1.091368 |
| C13 | H34 | 1.090467 |
| C13 | H35 | 1.087806 |
| C13 | H36 | 1.091233 |
| C14 | H39 | 1.091520 |
| C14 | H37 | 1.091471 |
| C14 | H38 | 1.089814 |
| C16 | C21 | 1.397327 |
| C17 | C20 | 1.502581 |
| C17 | C23 | 1.386132 |
| C18 | C22 | 1.473529 |
| C18 | C19 | 1.475229 |
| C19 | C26 | 1.398934 |
| C19 | C25 | 1.394199 |
| C20 | H42 | 1.089420 |
| C20 | H41 | 1.091876 |
| C21 | H43 | 1.077356 |
| C21 | C24 | 1.382235 |
| C23 | C24 | 1.387959 |
| C23 | H44 | 1.081748 |
| C24 | H45 | 1.082308 |
| C25 | C27 | 1.388191 |
| C25 | H46 | 1.081691 |
| C26 | C28 | 1.382954 |
| C26 | H47 | 1.081979 |
| C27 | H48 | 1.082205 |
| C27 | C29 | 1.385940 |
| C28 | C29 | 1.390229 |
| C28 | H49 | 1.082536 |
| C29 | H50 | 1.082365 |
| C30 | H52 | 1.086521 |
| C30 | H51 | 1.086311 |
| C30 | H53 | 1.087527 |
Solvation input
| CPCM Dielectric | -0.04090256Eh |
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 | -1384.99774317 | Eh |
| Nuclear Repulsion | 2862.37317041 | Eh |
| Electronic Energy | -4247.37091358 | Eh |
| One Electron Energy | -7573.79128684 | Eh |
| Two Electron Energy | 3326.42037326 | Eh |
| Potential Energy | -2764.22226112 | Eh |
| Kinetic Energy | 1379.22451795 | Eh |
| Virial Ratio | 2.00418585 | |
| Dispersion correction | -0.026604187 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.99448 | 32.74666 | -3.24782 |
| y | 14.74648 | -14.62352 | 0.12296 |
| z | 7.44181 | -7.18354 | 0.25827 |
| μ [Debye] | 8.28726 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99774317 | Eh |
| Final Single Point Energy | -1385.02434736 | |
| CPCM Dielectric | -0.04090256 | Eh |
| Nuclear Repulsion | 2862.37317041 | Eh |
| Dispersion correction | -0.026604187 | Eh |
Report data
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