GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF44_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429297 |
| 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 | 1.343568 |
| O1 | C12 | 1.375344 |
| O2 | C17 | 1.319454 |
| O2 | C23 | 1.427774 |
| O3 | C17 | 1.204245 |
| O4 | N7 | 1.357168 |
| O4 | C24 | 1.415024 |
| O5 | C20 | 1.321994 |
| O5 | C25 | 1.423892 |
| O6 | C21 | 1.321760 |
| O6 | C26 | 1.424458 |
| N7 | C14 | 1.273609 |
| N8 | C19 | 1.314128 |
| N8 | C20 | 1.326422 |
| N9 | C19 | 1.311058 |
| N9 | C21 | 1.328014 |
| C10 | C13 | 1.391976 |
| C10 | C11 | 1.400342 |
| C10 | C14 | 1.476960 |
| C11 | C17 | 1.494657 |
| C11 | C12 | 1.386008 |
| C12 | C15 | 1.383713 |
| C13 | C16 | 1.386131 |
| C13 | H27 | 1.081978 |
| C14 | C18 | 1.495601 |
| C15 | H28 | 1.082173 |
| C15 | C16 | 1.383786 |
| C16 | H29 | 1.081695 |
| C18 | H32 | 1.087734 |
| C18 | H31 | 1.089226 |
| C18 | H30 | 1.092535 |
| C20 | C22 | 1.389679 |
| C21 | C22 | 1.386689 |
| C22 | H33 | 1.080500 |
| C23 | H36 | 1.090104 |
| C23 | H35 | 1.090745 |
| C23 | H34 | 1.086528 |
| C24 | H37 | 1.092931 |
| C24 | H38 | 1.092637 |
| C24 | H39 | 1.088811 |
| C25 | H42 | 1.090255 |
| C25 | H40 | 1.090444 |
| C25 | H41 | 1.087199 |
| C26 | H43 | 1.087249 |
| C26 | H45 | 1.090261 |
| C26 | H44 | 1.090610 |
Solvation input
| CPCM Dielectric | -0.03639363Eh |
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 | -1274.93838307 | Eh |
| Nuclear Repulsion | 2422.82528683 | Eh |
| Electronic Energy | -3697.76366989 | Eh |
| One Electron Energy | -6558.49902342 | Eh |
| Two Electron Energy | 2860.73535353 | Eh |
| Potential Energy | -2544.71745399 | Eh |
| Kinetic Energy | 1269.77907093 | Eh |
| Virial Ratio | 2.00406316 | |
| Dispersion correction | -0.021343522 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.86572 | 11.62028 | -1.24544 |
| y | 3.93998 | -4.74175 | -0.80178 |
| z | -1.05837 | 1.62177 | 0.56340 |
| μ [Debye] | 4.02808 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93838307 | Eh |
| Final Single Point Energy | -1274.95972659 | |
| CPCM Dielectric | -0.03639363 | Eh |
| Nuclear Repulsion | 2422.82528683 | Eh |
| Dispersion correction | -0.021343522 | Eh |
Report data
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