GENERAL INFO
| Title: | picarbutrazox_Z_CONF213_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400958 |
| 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 | 1.459113 |
| O1 | C15 | 1.324682 |
| O2 | N7 | 1.352833 |
| O2 | C20 | 1.418722 |
| O3 | C15 | 1.209868 |
| N4 | C16 | 1.387741 |
| N4 | H40 | 1.011343 |
| N4 | C15 | 1.364546 |
| N5 | C16 | 1.327989 |
| N5 | C17 | 1.324569 |
| N6 | N9 | 1.321377 |
| N6 | C22 | 1.335327 |
| N6 | C30 | 1.446074 |
| N7 | C18 | 1.273652 |
| N8 | C22 | 1.310723 |
| N8 | N10 | 1.329784 |
| N9 | N10 | 1.274943 |
| C11 | C14 | 1.521979 |
| C11 | C12 | 1.522167 |
| C11 | C13 | 1.522564 |
| C12 | H31 | 1.089847 |
| C12 | H32 | 1.091419 |
| C12 | H33 | 1.091314 |
| C13 | H36 | 1.088047 |
| C13 | H34 | 1.090803 |
| C13 | H35 | 1.091537 |
| C14 | H38 | 1.090830 |
| C14 | H37 | 1.088087 |
| C14 | H39 | 1.091331 |
| C16 | C21 | 1.395289 |
| C17 | C23 | 1.387262 |
| C17 | C20 | 1.504443 |
| C18 | C19 | 1.472890 |
| C18 | C22 | 1.473819 |
| C19 | C25 | 1.394004 |
| C19 | C26 | 1.398943 |
| C20 | H42 | 1.091859 |
| C20 | H41 | 1.092718 |
| C21 | H43 | 1.076867 |
| C21 | C24 | 1.383437 |
| C23 | H44 | 1.081545 |
| C23 | C24 | 1.385105 |
| C24 | H45 | 1.082321 |
| C25 | C27 | 1.388218 |
| C25 | H46 | 1.081623 |
| C26 | C28 | 1.382081 |
| C26 | H47 | 1.081574 |
| C27 | C29 | 1.385333 |
| C27 | H48 | 1.082104 |
| C28 | C29 | 1.390647 |
| C28 | H49 | 1.082313 |
| C29 | H50 | 1.082295 |
| C30 | H51 | 1.086151 |
| C30 | H53 | 1.085634 |
| C30 | H52 | 1.087112 |
Solvation input
| CPCM Dielectric | -0.03942374Eh |
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 | -1385.00064539 | Eh |
| Nuclear Repulsion | 2759.87226295 | Eh |
| Electronic Energy | -4144.87290834 | Eh |
| One Electron Energy | -7369.49043772 | Eh |
| Two Electron Energy | 3224.61752939 | Eh |
| Potential Energy | -2764.23288291 | Eh |
| Kinetic Energy | 1379.23223752 | Eh |
| Virial Ratio | 2.00418233 | |
| Dispersion correction | -0.024779202 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.32829 | 34.48389 | -0.84440 |
| y | 10.78864 | -10.53093 | 0.25771 |
| z | 16.77621 | -13.47291 | 3.30331 |
| μ [Debye] | 8.69104 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00064539 | Eh |
| Final Single Point Energy | -1385.02542459 | |
| CPCM Dielectric | -0.03942374 | Eh |
| Nuclear Repulsion | 2759.87226295 | Eh |
| Dispersion correction | -0.024779202 | Eh |
Report data
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