GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF43_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429298 |
| 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 | 1.376019 |
| O1 | C19 | 1.344021 |
| O2 | C17 | 1.319436 |
| O2 | C23 | 1.428415 |
| O3 | C17 | 1.203299 |
| O4 | N7 | 1.356106 |
| O4 | C24 | 1.415824 |
| O5 | C25 | 1.424343 |
| O5 | C20 | 1.321668 |
| O6 | C21 | 1.321701 |
| O6 | C26 | 1.424237 |
| N7 | C14 | 1.273822 |
| N8 | C19 | 1.310906 |
| N8 | C20 | 1.328465 |
| N9 | C21 | 1.326224 |
| N9 | C19 | 1.314314 |
| C10 | C14 | 1.477888 |
| C10 | C11 | 1.401350 |
| C10 | C13 | 1.392119 |
| C11 | C12 | 1.384368 |
| C11 | C17 | 1.497354 |
| C12 | C15 | 1.384626 |
| C13 | H27 | 1.081536 |
| C13 | C16 | 1.387218 |
| C14 | C18 | 1.495021 |
| C15 | C16 | 1.382824 |
| C15 | H28 | 1.081807 |
| C16 | H29 | 1.081667 |
| C18 | H30 | 1.087735 |
| C18 | H32 | 1.088417 |
| C18 | H31 | 1.092449 |
| C20 | C22 | 1.386578 |
| C21 | C22 | 1.389613 |
| C22 | H33 | 1.080415 |
| C23 | H36 | 1.090061 |
| C23 | H34 | 1.086405 |
| C23 | H35 | 1.090501 |
| C24 | H38 | 1.092609 |
| C24 | H39 | 1.088722 |
| C24 | H37 | 1.092286 |
| C25 | H40 | 1.087274 |
| C25 | H42 | 1.090411 |
| C25 | H41 | 1.090523 |
| C26 | H45 | 1.090410 |
| C26 | H44 | 1.090151 |
| C26 | H43 | 1.087230 |
Solvation input
| CPCM Dielectric | -0.03527607Eh |
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 | -1274.93763532 | Eh |
| Nuclear Repulsion | 2428.96653459 | Eh |
| Electronic Energy | -3703.90416991 | Eh |
| One Electron Energy | -6570.15854179 | Eh |
| Two Electron Energy | 2866.25437188 | Eh |
| Potential Energy | -2544.71565800 | Eh |
| Kinetic Energy | 1269.77802269 | Eh |
| Virial Ratio | 2.00406340 | |
| Dispersion correction | -0.021751092 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.75643 | 8.60751 | -0.14892 |
| y | 1.15740 | -2.56859 | -1.41119 |
| z | 8.02434 | -7.38502 | 0.63932 |
| μ [Debye] | 3.95605 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93763532 | Eh |
| Final Single Point Energy | -1274.95938641 | |
| CPCM Dielectric | -0.03527607 | Eh |
| Nuclear Repulsion | 2428.96653459 | Eh |
| Dispersion correction | -0.021751092 | Eh |
Report data
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