GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF58_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429288 |
| 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 | 1.342885 |
| O1 | C12 | 1.374861 |
| O2 | C23 | 1.430342 |
| O2 | C17 | 1.318977 |
| O3 | C17 | 1.205020 |
| O4 | C24 | 1.413960 |
| O4 | N7 | 1.361609 |
| O5 | C20 | 1.321678 |
| O5 | C25 | 1.424776 |
| O6 | C21 | 1.321942 |
| O6 | C26 | 1.423665 |
| N7 | C14 | 1.273382 |
| N8 | C20 | 1.328032 |
| N8 | C19 | 1.311568 |
| N9 | C21 | 1.326287 |
| N9 | C19 | 1.314415 |
| C10 | C14 | 1.482880 |
| C10 | C11 | 1.400610 |
| C10 | C13 | 1.391057 |
| C11 | C12 | 1.389164 |
| C11 | C17 | 1.490278 |
| C12 | C15 | 1.383367 |
| C13 | H27 | 1.081337 |
| C13 | C16 | 1.386464 |
| C14 | C18 | 1.497555 |
| C15 | C16 | 1.383405 |
| C15 | H28 | 1.082213 |
| C16 | H29 | 1.081843 |
| C18 | H31 | 1.090722 |
| C18 | H30 | 1.087785 |
| C18 | H32 | 1.092392 |
| C20 | C22 | 1.386862 |
| C21 | C22 | 1.389424 |
| C22 | H33 | 1.080412 |
| C23 | H35 | 1.090139 |
| C23 | H34 | 1.086132 |
| C23 | H36 | 1.090051 |
| C24 | H37 | 1.088840 |
| C24 | H39 | 1.092611 |
| C24 | H38 | 1.092969 |
| C25 | H42 | 1.087234 |
| C25 | H40 | 1.090275 |
| C25 | H41 | 1.090454 |
| C26 | H44 | 1.087290 |
| C26 | H45 | 1.090415 |
| C26 | H43 | 1.090287 |
Solvation input
| CPCM Dielectric | -0.03361988Eh |
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 | -1274.93758958 | Eh |
| Nuclear Repulsion | 2408.69348054 | Eh |
| Electronic Energy | -3683.63107012 | Eh |
| One Electron Energy | -6528.97079447 | Eh |
| Two Electron Energy | 2845.33972435 | Eh |
| Potential Energy | -2544.70289948 | Eh |
| Kinetic Energy | 1269.76530991 | Eh |
| Virial Ratio | 2.00407341 | |
| Dispersion correction | -0.021589116 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.94415 | 9.51285 | 0.56871 |
| y | 6.27279 | -6.34499 | -0.07220 |
| z | -3.02113 | 1.51780 | -1.50334 |
| μ [Debye] | 4.08958 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93758958 | Eh |
| Final Single Point Energy | -1274.95917869 | |
| CPCM Dielectric | -0.03361988 | Eh |
| Nuclear Repulsion | 2408.69348054 | Eh |
| Dispersion correction | -0.021589116 | Eh |
Report data
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