GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF13_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429428 |
| 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 | C12 | 1.373157 |
| O1 | C19 | 1.343952 |
| O2 | C23 | 1.427953 |
| O2 | C17 | 1.320858 |
| O3 | C17 | 1.205374 |
| O4 | C24 | 1.413563 |
| O4 | N7 | 1.365140 |
| O5 | C20 | 1.321327 |
| O5 | C25 | 1.424689 |
| O6 | C21 | 1.321618 |
| O6 | C26 | 1.423968 |
| N7 | C14 | 1.272365 |
| N8 | C19 | 1.311881 |
| N8 | C20 | 1.328147 |
| N9 | C21 | 1.326792 |
| N9 | C19 | 1.313394 |
| C10 | C13 | 1.392205 |
| C10 | C11 | 1.399895 |
| C10 | C14 | 1.484010 |
| C11 | C17 | 1.488148 |
| C11 | C12 | 1.394390 |
| C12 | C15 | 1.382429 |
| C13 | H27 | 1.081499 |
| C13 | C16 | 1.384455 |
| C14 | C18 | 1.497642 |
| C15 | C16 | 1.385070 |
| C15 | H28 | 1.082205 |
| C16 | H29 | 1.081937 |
| C18 | H30 | 1.087746 |
| C18 | H32 | 1.090553 |
| C18 | H31 | 1.092585 |
| C20 | C22 | 1.386439 |
| C21 | C22 | 1.389983 |
| C22 | H33 | 1.080487 |
| C23 | H35 | 1.090399 |
| C23 | H36 | 1.089990 |
| C23 | H34 | 1.086135 |
| C24 | H39 | 1.092849 |
| C24 | H38 | 1.089025 |
| C24 | H37 | 1.092878 |
| C25 | H41 | 1.087048 |
| C25 | H42 | 1.090179 |
| C25 | H40 | 1.090379 |
| C26 | H43 | 1.090390 |
| C26 | H44 | 1.090370 |
| C26 | H45 | 1.087280 |
Solvation input
| CPCM Dielectric | -0.03368704Eh |
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 | -1274.93721467 | Eh |
| Nuclear Repulsion | 2470.74802523 | Eh |
| Electronic Energy | -3745.68523989 | Eh |
| One Electron Energy | -6653.30268516 | Eh |
| Two Electron Energy | 2907.61744527 | Eh |
| Potential Energy | -2544.70270296 | Eh |
| Kinetic Energy | 1269.76548829 | Eh |
| Virial Ratio | 2.00407298 | |
| Dispersion correction | -0.023525843 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.64107 | 10.62976 | -1.01131 |
| y | 9.54177 | -9.09087 | 0.45090 |
| z | -3.68468 | 2.74469 | -0.93999 |
| μ [Debye] | 3.69186 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93721467 | Eh |
| Final Single Point Energy | -1274.96074051 | |
| CPCM Dielectric | -0.03368704 | Eh |
| Nuclear Repulsion | 2470.74802523 | Eh |
| Dispersion correction | -0.023525843 | Eh |
Report data
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