GENERAL INFO
| Title: | picarbutrazox_E_CONF68_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401263 |
| 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 | 1.459184 |
| O1 | C15 | 1.324374 |
| O2 | N7 | 1.345427 |
| O2 | C20 | 1.426812 |
| O3 | C15 | 1.209894 |
| N4 | H40 | 1.011559 |
| N4 | C15 | 1.364899 |
| N4 | C16 | 1.387675 |
| N5 | C17 | 1.326559 |
| N5 | C16 | 1.327532 |
| N6 | C22 | 1.341456 |
| N6 | C30 | 1.447918 |
| N6 | N9 | 1.323413 |
| N7 | C18 | 1.274780 |
| N8 | C22 | 1.314482 |
| N8 | N10 | 1.325260 |
| N9 | N10 | 1.274844 |
| C11 | C12 | 1.522330 |
| C11 | C14 | 1.522180 |
| C11 | C13 | 1.522127 |
| C12 | H32 | 1.088050 |
| C12 | H33 | 1.090752 |
| C12 | H31 | 1.091296 |
| C13 | H34 | 1.091327 |
| C13 | H35 | 1.089772 |
| C13 | H36 | 1.091411 |
| C14 | H39 | 1.088215 |
| C14 | H38 | 1.090766 |
| C14 | H37 | 1.091392 |
| C16 | C21 | 1.396278 |
| C17 | C20 | 1.502658 |
| C17 | C23 | 1.386700 |
| C18 | C19 | 1.479792 |
| C18 | C22 | 1.459448 |
| C19 | C25 | 1.392698 |
| C19 | C26 | 1.392830 |
| C20 | H42 | 1.089879 |
| C20 | H41 | 1.091805 |
| C21 | H43 | 1.077060 |
| C21 | C24 | 1.382801 |
| C23 | C24 | 1.386084 |
| C23 | H44 | 1.081769 |
| C24 | H45 | 1.082307 |
| C25 | H46 | 1.082598 |
| C25 | C27 | 1.386564 |
| C26 | H47 | 1.082402 |
| C26 | C28 | 1.386629 |
| C27 | H48 | 1.082277 |
| C27 | C29 | 1.387955 |
| C28 | H49 | 1.082242 |
| C28 | C29 | 1.388233 |
| C29 | H50 | 1.082426 |
| C30 | H53 | 1.086312 |
| C30 | H52 | 1.086124 |
| C30 | H51 | 1.085672 |
Solvation input
| CPCM Dielectric | -0.04050815Eh |
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 | -1385.00056926 | Eh |
| Nuclear Repulsion | 2823.90605435 | Eh |
| Electronic Energy | -4208.90662361 | Eh |
| One Electron Energy | -7497.29793930 | Eh |
| Two Electron Energy | 3288.39131569 | Eh |
| Potential Energy | -2764.23418138 | Eh |
| Kinetic Energy | 1379.23361212 | Eh |
| Virial Ratio | 2.00418128 | |
| Dispersion correction | -0.025545042 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.24004 | 27.11409 | -0.12595 |
| y | 10.70328 | -9.40152 | 1.30176 |
| z | -13.22681 | 10.55185 | -2.67496 |
| μ [Debye] | 7.56835 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00056926 | Eh |
| Final Single Point Energy | -1385.0261143 | |
| CPCM Dielectric | -0.04050815 | Eh |
| Nuclear Repulsion | 2823.90605435 | Eh |
| Dispersion correction | -0.025545042 | Eh |
Report data
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