GENERAL INFO
| Title: | picarbutrazox_Z_CONF380_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400900 |
| 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 | 1.324650 |
| O1 | C11 | 1.458418 |
| O2 | C20 | 1.412732 |
| O2 | N7 | 1.352557 |
| O3 | C15 | 1.210050 |
| N4 | C15 | 1.364706 |
| N4 | H40 | 1.011191 |
| N4 | C16 | 1.387832 |
| N5 | C17 | 1.326664 |
| N5 | C16 | 1.325755 |
| N6 | N9 | 1.321748 |
| N6 | C22 | 1.334843 |
| N6 | C30 | 1.446515 |
| N7 | C18 | 1.273815 |
| N8 | N10 | 1.328771 |
| N8 | C22 | 1.311020 |
| N9 | N10 | 1.275304 |
| C11 | C13 | 1.522247 |
| C11 | C14 | 1.522256 |
| C11 | C12 | 1.522261 |
| C12 | H32 | 1.090723 |
| C12 | H31 | 1.091356 |
| C12 | H33 | 1.088103 |
| C13 | H36 | 1.090732 |
| C13 | H35 | 1.091372 |
| C13 | H34 | 1.087996 |
| C14 | H39 | 1.091389 |
| C14 | H37 | 1.089863 |
| C14 | H38 | 1.091338 |
| C16 | C21 | 1.396775 |
| C17 | C23 | 1.385919 |
| C17 | C20 | 1.504758 |
| C18 | C19 | 1.471048 |
| C18 | C22 | 1.473674 |
| C19 | C25 | 1.396689 |
| C19 | C26 | 1.394808 |
| C20 | H41 | 1.092332 |
| C20 | H42 | 1.093392 |
| C21 | C24 | 1.381739 |
| C21 | H43 | 1.076709 |
| C23 | C24 | 1.387724 |
| C23 | H44 | 1.081235 |
| C24 | H45 | 1.082490 |
| C25 | C27 | 1.383963 |
| C25 | H46 | 1.082018 |
| C26 | C28 | 1.387084 |
| C26 | H47 | 1.083291 |
| C27 | C29 | 1.389938 |
| C27 | H48 | 1.082246 |
| C28 | H49 | 1.082078 |
| C28 | C29 | 1.386615 |
| C29 | H50 | 1.082297 |
| C30 | H51 | 1.088193 |
| C30 | H52 | 1.085503 |
| C30 | H53 | 1.086874 |
Solvation input
| CPCM Dielectric | -0.03984623Eh |
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 | -1385.00026828 | Eh |
| Nuclear Repulsion | 2726.93737837 | Eh |
| Electronic Energy | -4111.93764665 | Eh |
| One Electron Energy | -7303.89413721 | Eh |
| Two Electron Energy | 3191.95649056 | Eh |
| Potential Energy | -2764.22018178 | Eh |
| Kinetic Energy | 1379.21991350 | Eh |
| Virial Ratio | 2.00419103 | |
| Dispersion correction | -0.024963649 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.70574 | 34.27138 | 0.56564 |
| y | 13.32027 | -10.55529 | 2.76498 |
| z | 1.80586 | -3.43669 | -1.63083 |
| μ [Debye] | 8.28512 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00026828 | Eh |
| Final Single Point Energy | -1385.02523193 | |
| CPCM Dielectric | -0.03984623 | Eh |
| Nuclear Repulsion | 2726.93737837 | Eh |
| Dispersion correction | -0.024963649 | Eh |
Report data
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