GENERAL INFO
| Title: | picarbutrazox_Z_CONF264_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400937 |
| 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 | 1.459122 |
| O1 | C15 | 1.324420 |
| O2 | N7 | 1.352467 |
| O2 | C20 | 1.421495 |
| O3 | C15 | 1.210076 |
| N4 | C16 | 1.387571 |
| N4 | H40 | 1.011391 |
| N4 | C15 | 1.364786 |
| N5 | C16 | 1.328583 |
| N5 | C17 | 1.324424 |
| N6 | N9 | 1.321020 |
| N6 | C22 | 1.336104 |
| N6 | C30 | 1.446426 |
| N7 | C18 | 1.273715 |
| N8 | C22 | 1.311546 |
| N8 | N10 | 1.328405 |
| N9 | N10 | 1.275691 |
| C11 | C14 | 1.522180 |
| C11 | C12 | 1.522141 |
| C11 | C13 | 1.522137 |
| C12 | H33 | 1.091346 |
| C12 | H32 | 1.087987 |
| C12 | H31 | 1.090759 |
| C13 | H34 | 1.087718 |
| C13 | H36 | 1.090722 |
| C13 | H35 | 1.091166 |
| C14 | H37 | 1.091374 |
| C14 | H39 | 1.089695 |
| C14 | H38 | 1.091355 |
| C16 | C21 | 1.394951 |
| C17 | C23 | 1.387555 |
| C17 | C20 | 1.504281 |
| C18 | C19 | 1.471979 |
| C18 | C22 | 1.472038 |
| C19 | C25 | 1.398074 |
| C19 | C26 | 1.393523 |
| C20 | H41 | 1.092326 |
| C20 | H42 | 1.091207 |
| C21 | H43 | 1.076882 |
| C21 | C24 | 1.383627 |
| C23 | H44 | 1.081719 |
| C23 | C24 | 1.384735 |
| C24 | H45 | 1.082273 |
| C25 | C27 | 1.382678 |
| C25 | H46 | 1.081710 |
| C26 | C28 | 1.387771 |
| C26 | H47 | 1.082092 |
| C27 | H48 | 1.082205 |
| C27 | C29 | 1.390087 |
| C28 | H49 | 1.081927 |
| C28 | C29 | 1.385857 |
| C29 | H50 | 1.082189 |
| C30 | H51 | 1.084782 |
| C30 | H53 | 1.085034 |
| C30 | H52 | 1.086406 |
Solvation input
| CPCM Dielectric | -0.04082563Eh |
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 | -1385.00050072 | Eh |
| Nuclear Repulsion | 2781.25551544 | Eh |
| Electronic Energy | -4166.25601616 | Eh |
| One Electron Energy | -7412.29264837 | Eh |
| Two Electron Energy | 3246.03663222 | Eh |
| Potential Energy | -2764.23976105 | Eh |
| Kinetic Energy | 1379.23926033 | Eh |
| Virial Ratio | 2.00417711 | |
| Dispersion correction | -0.025054009 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.00425 | 33.90506 | -1.09919 |
| y | 14.01112 | -13.40377 | 0.60735 |
| z | 13.26995 | -10.13631 | 3.13364 |
| μ [Debye] | 8.58090 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00050072 | Eh |
| Final Single Point Energy | -1385.02555473 | |
| CPCM Dielectric | -0.04082563 | Eh |
| Nuclear Repulsion | 2781.25551544 | Eh |
| Dispersion correction | -0.025054009 | Eh |
Report data
This HTML file
