GENERAL INFO
| Title: | picarbutrazox_Z_CONF113_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400998 |
| 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 | 1.459632 |
| O1 | C15 | 1.324250 |
| O2 | N7 | 1.348550 |
| O2 | C20 | 1.423588 |
| O3 | C15 | 1.209952 |
| N4 | H40 | 1.011369 |
| N4 | C15 | 1.365100 |
| N4 | C16 | 1.387113 |
| N5 | C17 | 1.326312 |
| N5 | C16 | 1.328174 |
| N6 | N9 | 1.321386 |
| N6 | C30 | 1.446343 |
| N6 | C22 | 1.336561 |
| N7 | C18 | 1.275123 |
| N8 | C22 | 1.311661 |
| N8 | N10 | 1.328792 |
| N9 | N10 | 1.274863 |
| C11 | C14 | 1.522130 |
| C11 | C13 | 1.522204 |
| C11 | C12 | 1.521768 |
| C12 | H32 | 1.091357 |
| C12 | H31 | 1.089817 |
| C12 | H33 | 1.091341 |
| C13 | H36 | 1.090776 |
| C13 | H34 | 1.091514 |
| C13 | H35 | 1.088132 |
| C14 | H38 | 1.088034 |
| C14 | H39 | 1.090854 |
| C14 | H37 | 1.091445 |
| C16 | C21 | 1.395335 |
| C17 | C23 | 1.388387 |
| C17 | C20 | 1.505969 |
| C18 | C19 | 1.475047 |
| C18 | C22 | 1.473540 |
| C19 | C25 | 1.399489 |
| C19 | C26 | 1.394287 |
| C20 | H41 | 1.093067 |
| C20 | H42 | 1.089224 |
| C21 | C24 | 1.382798 |
| C21 | H43 | 1.076732 |
| C23 | H44 | 1.080846 |
| C23 | C24 | 1.385573 |
| C24 | H45 | 1.082308 |
| C25 | C27 | 1.382296 |
| C25 | H46 | 1.081570 |
| C26 | H47 | 1.081219 |
| C26 | C28 | 1.388588 |
| C27 | C29 | 1.390504 |
| C27 | H48 | 1.082376 |
| C28 | C29 | 1.385281 |
| C28 | H49 | 1.082180 |
| C29 | H50 | 1.082309 |
| C30 | H53 | 1.086287 |
| C30 | H51 | 1.087389 |
| C30 | H52 | 1.085668 |
Solvation input
| CPCM Dielectric | -0.03810075Eh |
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 | -1384.99839352 | Eh |
| Nuclear Repulsion | 2753.21987171 | Eh |
| Electronic Energy | -4138.21826523 | Eh |
| One Electron Energy | -7355.14153440 | Eh |
| Two Electron Energy | 3216.92326917 | Eh |
| Potential Energy | -2764.21719280 | Eh |
| Kinetic Energy | 1379.21879927 | Eh |
| Virial Ratio | 2.00419048 | |
| Dispersion correction | -0.025744329 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.08459 | 36.19889 | -1.88569 |
| y | -1.66970 | 1.57630 | -0.09340 |
| z | 14.37431 | -11.74641 | 2.62790 |
| μ [Debye] | 8.22476 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99839352 | Eh |
| Final Single Point Energy | -1385.02413785 | |
| CPCM Dielectric | -0.03810075 | Eh |
| Nuclear Repulsion | 2753.21987171 | Eh |
| Dispersion correction | -0.025744329 | Eh |
Report data
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