GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF53_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429410 |
| 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 | 1.345630 |
| O1 | C12 | 1.373684 |
| O2 | C17 | 1.321223 |
| O2 | C23 | 1.428396 |
| O3 | C17 | 1.205397 |
| O4 | C24 | 1.413435 |
| O4 | N7 | 1.364318 |
| O5 | C20 | 1.322528 |
| O5 | C25 | 1.422782 |
| O6 | C21 | 1.322368 |
| O6 | C26 | 1.422951 |
| N7 | C14 | 1.272433 |
| N8 | C19 | 1.313351 |
| N8 | C20 | 1.326169 |
| N9 | C19 | 1.311892 |
| N9 | C21 | 1.326300 |
| C10 | C11 | 1.402067 |
| C10 | C14 | 1.483161 |
| C10 | C13 | 1.391085 |
| C11 | C17 | 1.488847 |
| C11 | C12 | 1.393118 |
| C12 | C15 | 1.382593 |
| C13 | C16 | 1.385577 |
| C13 | H27 | 1.081594 |
| C14 | C18 | 1.498858 |
| C15 | H28 | 1.082198 |
| C15 | C16 | 1.384294 |
| C16 | H29 | 1.081810 |
| C18 | H31 | 1.088042 |
| C18 | H32 | 1.092162 |
| C18 | H30 | 1.090758 |
| C20 | C22 | 1.389153 |
| C21 | C22 | 1.386655 |
| C22 | H33 | 1.080478 |
| C23 | H35 | 1.090113 |
| C23 | H34 | 1.090214 |
| C23 | H36 | 1.086241 |
| C24 | H38 | 1.088982 |
| C24 | H37 | 1.092907 |
| C24 | H39 | 1.092773 |
| C25 | H42 | 1.087279 |
| C25 | H41 | 1.090415 |
| C25 | H40 | 1.090483 |
| C26 | H44 | 1.087226 |
| C26 | H45 | 1.090837 |
| C26 | H43 | 1.090619 |
Solvation input
| CPCM Dielectric | -0.03332421Eh |
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 | -1274.93606443 | Eh |
| Nuclear Repulsion | 2433.55483757 | Eh |
| Electronic Energy | -3708.49090199 | Eh |
| One Electron Energy | -6579.34130051 | Eh |
| Two Electron Energy | 2870.85039852 | Eh |
| Potential Energy | -2544.70785145 | Eh |
| Kinetic Energy | 1269.77178702 | Eh |
| Virial Ratio | 2.00406709 | |
| Dispersion correction | -0.022031522 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.84126 | 9.92022 | -0.92104 |
| y | 9.62751 | -9.23602 | 0.39149 |
| z | 5.51138 | -4.59175 | 0.91963 |
| μ [Debye] | 3.45469 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93606443 | Eh |
| Final Single Point Energy | -1274.95809595 | |
| CPCM Dielectric | -0.03332421 | Eh |
| Nuclear Repulsion | 2433.55483757 | Eh |
| Dispersion correction | -0.022031522 | Eh |
Report data
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