GENERAL INFO
| Title: | picarbutrazox_Z_CONF80_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400862 |
| 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 | C15 | 1.324215 |
| O1 | C11 | 1.459645 |
| O2 | N7 | 1.349858 |
| O2 | C20 | 1.427361 |
| O3 | C15 | 1.209969 |
| N4 | C15 | 1.365965 |
| N4 | C16 | 1.387866 |
| N4 | H40 | 1.011487 |
| N5 | C17 | 1.328737 |
| N5 | C16 | 1.325926 |
| N6 | N9 | 1.321216 |
| N6 | C30 | 1.445996 |
| N6 | C22 | 1.336075 |
| N7 | C18 | 1.273937 |
| N8 | C22 | 1.311205 |
| N8 | N10 | 1.329414 |
| N9 | N10 | 1.274719 |
| C11 | C13 | 1.521874 |
| C11 | C14 | 1.521991 |
| C11 | C12 | 1.522468 |
| C12 | H33 | 1.087845 |
| C12 | H32 | 1.090853 |
| C12 | H31 | 1.091483 |
| C13 | H34 | 1.091520 |
| C13 | H36 | 1.088195 |
| C13 | H35 | 1.090864 |
| C14 | H37 | 1.089875 |
| C14 | H39 | 1.091305 |
| C14 | H38 | 1.091361 |
| C16 | C21 | 1.398375 |
| C17 | C23 | 1.384529 |
| C17 | C20 | 1.501612 |
| C18 | C22 | 1.473854 |
| C18 | C19 | 1.474538 |
| C19 | C26 | 1.398531 |
| C19 | C25 | 1.394156 |
| C20 | H42 | 1.089417 |
| C20 | H41 | 1.092214 |
| C21 | C24 | 1.380962 |
| C21 | H43 | 1.076790 |
| C23 | H44 | 1.081168 |
| C23 | C24 | 1.387940 |
| C24 | H45 | 1.082228 |
| C25 | C27 | 1.388136 |
| C25 | H46 | 1.081598 |
| C26 | H47 | 1.081713 |
| C26 | C28 | 1.382813 |
| C27 | C29 | 1.385904 |
| C27 | H48 | 1.082166 |
| C28 | H49 | 1.082322 |
| C28 | C29 | 1.390065 |
| C29 | H50 | 1.082325 |
| C30 | H53 | 1.086128 |
| C30 | H51 | 1.086290 |
| C30 | H52 | 1.087360 |
Solvation input
| CPCM Dielectric | -0.03806884Eh |
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 | -1384.99974932 | Eh |
| Nuclear Repulsion | 2813.29072466 | Eh |
| Electronic Energy | -4198.29047398 | Eh |
| One Electron Energy | -7475.50167828 | Eh |
| Two Electron Energy | 3277.21120430 | Eh |
| Potential Energy | -2764.22463023 | Eh |
| Kinetic Energy | 1379.22488091 | Eh |
| Virial Ratio | 2.00418704 | |
| Dispersion correction | -0.026184506 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.14060 | 33.15073 | -1.98987 |
| y | 2.78995 | -3.16852 | -0.37858 |
| z | 14.22322 | -11.68895 | 2.53428 |
| μ [Debye] | 8.24634 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99974932 | Eh |
| Final Single Point Energy | -1385.02593383 | |
| CPCM Dielectric | -0.03806884 | Eh |
| Nuclear Repulsion | 2813.29072466 | Eh |
| Dispersion correction | -0.026184506 | Eh |
Report data
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