GENERAL INFO
| Title: | picarbutrazox_Z_CONF44_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400886 |
| 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 | 1.456096 |
| O1 | C15 | 1.326097 |
| O2 | C20 | 1.411282 |
| O2 | N7 | 1.360383 |
| O3 | C15 | 1.211267 |
| N4 | C15 | 1.361743 |
| N4 | C16 | 1.386805 |
| N4 | H40 | 1.019745 |
| N5 | C16 | 1.326803 |
| N5 | C17 | 1.319239 |
| N6 | C22 | 1.332691 |
| N6 | C30 | 1.446650 |
| N6 | N9 | 1.323845 |
| N7 | C18 | 1.272674 |
| N8 | N10 | 1.330094 |
| N8 | C22 | 1.311888 |
| N9 | N10 | 1.272979 |
| C11 | C14 | 1.522434 |
| C11 | C12 | 1.522769 |
| C11 | C13 | 1.522001 |
| C12 | H32 | 1.090828 |
| C12 | H31 | 1.091504 |
| C12 | H33 | 1.087769 |
| C13 | H34 | 1.091386 |
| C13 | H35 | 1.090761 |
| C13 | H36 | 1.088413 |
| C14 | H39 | 1.091372 |
| C14 | H38 | 1.091444 |
| C14 | H37 | 1.089693 |
| C16 | C21 | 1.395181 |
| C17 | C23 | 1.387638 |
| C17 | C20 | 1.509429 |
| C18 | C22 | 1.475968 |
| C18 | C19 | 1.472030 |
| C19 | C26 | 1.397099 |
| C19 | C25 | 1.394607 |
| C20 | H41 | 1.091920 |
| C20 | H42 | 1.094679 |
| C21 | C24 | 1.385955 |
| C21 | H43 | 1.077130 |
| C23 | H44 | 1.082200 |
| C23 | C24 | 1.385877 |
| C24 | H45 | 1.082530 |
| C25 | H46 | 1.082003 |
| C25 | C27 | 1.386863 |
| C26 | C28 | 1.383700 |
| C26 | H47 | 1.081864 |
| C27 | H48 | 1.082137 |
| C27 | C29 | 1.386691 |
| C28 | H49 | 1.082243 |
| C28 | C29 | 1.389489 |
| C29 | H50 | 1.082307 |
| C30 | H51 | 1.086992 |
| C30 | H53 | 1.084664 |
| C30 | H52 | 1.086306 |
Solvation input
| CPCM Dielectric | -0.03730702Eh |
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 | -1384.99760576 | Eh |
| Nuclear Repulsion | 2961.95021689 | Eh |
| Electronic Energy | -4346.94782265 | Eh |
| One Electron Energy | -7775.53323909 | Eh |
| Two Electron Energy | 3428.58541644 | Eh |
| Potential Energy | -2764.23435901 | Eh |
| Kinetic Energy | 1379.23675325 | Eh |
| Virial Ratio | 2.00417684 | |
| Dispersion correction | -0.027470721 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.31232 | 18.16572 | 2.85340 |
| y | 10.93599 | -10.82032 | 0.11567 |
| z | -7.86009 | 7.70035 | -0.15974 |
| μ [Debye] | 7.27008 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99760576 | Eh |
| Final Single Point Energy | -1385.02507648 | |
| CPCM Dielectric | -0.03730702 | Eh |
| Nuclear Repulsion | 2961.95021689 | Eh |
| Dispersion correction | -0.027470721 | Eh |
Report data
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