GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF50_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429411 |
| 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 | 1.344495 |
| O1 | C12 | 1.373408 |
| O2 | C17 | 1.320637 |
| O2 | C23 | 1.429004 |
| O3 | C17 | 1.205448 |
| O4 | C24 | 1.414474 |
| O4 | N7 | 1.362867 |
| O5 | C20 | 1.322225 |
| O5 | C25 | 1.423471 |
| O6 | C21 | 1.322206 |
| O6 | C26 | 1.424597 |
| N7 | C14 | 1.272684 |
| N8 | C20 | 1.326676 |
| N8 | C19 | 1.313548 |
| N9 | C19 | 1.311504 |
| N9 | C21 | 1.326572 |
| C10 | C11 | 1.401899 |
| C10 | C14 | 1.483154 |
| C10 | C13 | 1.391341 |
| C11 | C17 | 1.489231 |
| C11 | C12 | 1.393031 |
| C12 | C15 | 1.382354 |
| C13 | C16 | 1.385487 |
| C13 | H27 | 1.081451 |
| C14 | C18 | 1.498131 |
| C15 | H28 | 1.082241 |
| C15 | C16 | 1.384145 |
| C16 | H29 | 1.081799 |
| C18 | H31 | 1.088239 |
| C18 | H32 | 1.092633 |
| C18 | H30 | 1.091072 |
| C20 | C22 | 1.389458 |
| C21 | C22 | 1.386905 |
| C22 | H33 | 1.080497 |
| C23 | H35 | 1.090294 |
| C23 | H34 | 1.090554 |
| C23 | H36 | 1.086597 |
| C24 | H37 | 1.089408 |
| C24 | H39 | 1.093240 |
| C24 | H38 | 1.093694 |
| C25 | H42 | 1.090576 |
| C25 | H40 | 1.087371 |
| C25 | H41 | 1.090552 |
| C26 | H44 | 1.087402 |
| C26 | H45 | 1.090881 |
| C26 | H43 | 1.090511 |
Solvation input
| CPCM Dielectric | -0.03354820Eh |
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 | -1274.93685210 | Eh |
| Nuclear Repulsion | 2426.52365060 | Eh |
| Electronic Energy | -3701.46050270 | Eh |
| One Electron Energy | -6565.30109205 | Eh |
| Two Electron Energy | 2863.84058934 | Eh |
| Potential Energy | -2544.69921510 | Eh |
| Kinetic Energy | 1269.76236299 | Eh |
| Virial Ratio | 2.00407516 | |
| Dispersion correction | -0.021855629 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.01235 | 10.10496 | -0.90738 |
| y | 9.16390 | -8.83228 | 0.33162 |
| z | 5.36103 | -4.45583 | 0.90520 |
| μ [Debye] | 3.36508 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.9368521 | Eh |
| Final Single Point Energy | -1274.95870773 | |
| CPCM Dielectric | -0.0335482 | Eh |
| Nuclear Repulsion | 2426.5236506 | Eh |
| Dispersion correction | -0.021855629 | Eh |
Report data
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