GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF53_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429291 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H19N3O6 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C19 | 1.343780 |
| O1 | C12 | 1.374906 |
| O2 | C23 | 1.429430 |
| O2 | C17 | 1.318262 |
| O3 | C17 | 1.205881 |
| O4 | C24 | 1.413735 |
| O4 | N7 | 1.363391 |
| O5 | C20 | 1.322156 |
| O5 | C25 | 1.423512 |
| O6 | C21 | 1.322165 |
| O6 | C26 | 1.424044 |
| N7 | C14 | 1.272418 |
| N8 | C20 | 1.326849 |
| N8 | C19 | 1.314208 |
| N9 | C21 | 1.327116 |
| N9 | C19 | 1.311845 |
| C10 | C14 | 1.482880 |
| C10 | C13 | 1.390505 |
| C10 | C11 | 1.401946 |
| C11 | C12 | 1.391649 |
| C11 | C17 | 1.489333 |
| C12 | C15 | 1.383097 |
| C13 | H27 | 1.081458 |
| C13 | C16 | 1.386042 |
| C14 | C18 | 1.498075 |
| C15 | C16 | 1.383258 |
| C15 | H28 | 1.082237 |
| C16 | H29 | 1.081814 |
| C18 | H32 | 1.087817 |
| C18 | H30 | 1.090144 |
| C18 | H31 | 1.092441 |
| C20 | C22 | 1.389556 |
| C21 | C22 | 1.386728 |
| C22 | H33 | 1.080402 |
| C23 | H35 | 1.089675 |
| C23 | H34 | 1.086207 |
| C23 | H36 | 1.089916 |
| C24 | H38 | 1.088965 |
| C24 | H37 | 1.092740 |
| C24 | H39 | 1.093089 |
| C25 | H41 | 1.087249 |
| C25 | H40 | 1.090488 |
| C25 | H42 | 1.090316 |
| C26 | H44 | 1.087242 |
| C26 | H43 | 1.090667 |
| C26 | H45 | 1.090452 |
Solvation input
| CPCM Dielectric | -0.03366815Eh |
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 | -1274.93694401 | Eh |
| Nuclear Repulsion | 2427.63397301 | Eh |
| Electronic Energy | -3702.57091701 | Eh |
| One Electron Energy | -6566.83850810 | Eh |
| Two Electron Energy | 2864.26759109 | Eh |
| Potential Energy | -2544.71030532 | Eh |
| Kinetic Energy | 1269.77336132 | Eh |
| Virial Ratio | 2.00406654 | |
| Dispersion correction | -0.022078467 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.93595 | 9.53085 | 0.59490 |
| y | 5.30434 | -5.75425 | -0.44991 |
| z | -4.94396 | 3.58780 | -1.35616 |
| μ [Debye] | 3.93405 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93694401 | Eh |
| Final Single Point Energy | -1274.95902247 | |
| CPCM Dielectric | -0.03366815 | Eh |
| Nuclear Repulsion | 2427.63397301 | Eh |
| Dispersion correction | -0.022078467 | Eh |
Report data
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