GENERAL INFO
| Title: | picarbutrazox_Z_CONF425_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400891 |
| 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 | 1.459344 |
| O1 | C15 | 1.324624 |
| O2 | N7 | 1.349694 |
| O2 | C20 | 1.428118 |
| O3 | C15 | 1.209987 |
| N4 | C16 | 1.387838 |
| N4 | H40 | 1.011453 |
| N4 | C15 | 1.365140 |
| N5 | C16 | 1.325612 |
| N5 | C17 | 1.328288 |
| N6 | C22 | 1.336566 |
| N6 | C30 | 1.445829 |
| N6 | N9 | 1.320723 |
| N7 | C18 | 1.274119 |
| N8 | C22 | 1.311611 |
| N8 | N10 | 1.327733 |
| N9 | N10 | 1.275729 |
| C11 | C13 | 1.521795 |
| C11 | C14 | 1.522196 |
| C11 | C12 | 1.522656 |
| C12 | H32 | 1.087673 |
| C12 | H33 | 1.091592 |
| C12 | H31 | 1.090773 |
| C13 | H34 | 1.088287 |
| C13 | H36 | 1.090799 |
| C13 | H35 | 1.091360 |
| C14 | H39 | 1.089938 |
| C14 | H38 | 1.091269 |
| C14 | H37 | 1.091466 |
| C16 | C21 | 1.398537 |
| C17 | C23 | 1.384310 |
| C17 | C20 | 1.501005 |
| C18 | C22 | 1.471359 |
| C18 | C19 | 1.472172 |
| C19 | C26 | 1.394168 |
| C19 | C25 | 1.397608 |
| C20 | H42 | 1.089594 |
| C20 | H41 | 1.092416 |
| C21 | C24 | 1.380834 |
| C21 | H43 | 1.076723 |
| C23 | C24 | 1.387716 |
| C23 | H44 | 1.081208 |
| C24 | H45 | 1.082236 |
| C25 | C27 | 1.383551 |
| C25 | H46 | 1.082133 |
| C26 | C28 | 1.387349 |
| C26 | H47 | 1.082268 |
| C27 | C29 | 1.389948 |
| C27 | H48 | 1.082335 |
| C28 | C29 | 1.386583 |
| C28 | H49 | 1.082138 |
| C29 | H50 | 1.082385 |
| C30 | H51 | 1.086322 |
| C30 | H52 | 1.086053 |
| C30 | H53 | 1.087252 |
Solvation input
| CPCM Dielectric | -0.04258727Eh |
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 | -1385.00035590 | Eh |
| Nuclear Repulsion | 2778.15511188 | Eh |
| Electronic Energy | -4163.15546778 | Eh |
| One Electron Energy | -7406.43360841 | Eh |
| Two Electron Energy | 3243.27814063 | Eh |
| Potential Energy | -2764.23007232 | Eh |
| Kinetic Energy | 1379.22971642 | Eh |
| Virial Ratio | 2.00418396 | |
| Dispersion correction | -0.024910104 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.53415 | 29.14927 | 0.61512 |
| y | -0.69637 | -1.78431 | -2.48068 |
| z | 10.05601 | -8.86425 | 1.19176 |
| μ [Debye] | 7.16788 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.0003559 | Eh |
| Final Single Point Energy | -1385.025266 | |
| CPCM Dielectric | -0.04258727 | Eh |
| Nuclear Repulsion | 2778.15511188 | Eh |
| Dispersion correction | -0.024910104 | Eh |
Report data
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