GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF31_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429306 |
| 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 | 1.345031 |
| O1 | C12 | 1.375604 |
| O2 | C23 | 1.427621 |
| O2 | C17 | 1.318274 |
| O3 | C17 | 1.204161 |
| O4 | N7 | 1.354751 |
| O4 | C24 | 1.416329 |
| O5 | C20 | 1.321714 |
| O5 | C25 | 1.424960 |
| O6 | C26 | 1.424327 |
| O6 | C21 | 1.321717 |
| N7 | C14 | 1.273250 |
| N8 | C19 | 1.310582 |
| N8 | C20 | 1.328146 |
| N9 | C19 | 1.314084 |
| N9 | C21 | 1.326241 |
| C10 | C13 | 1.391826 |
| C10 | C11 | 1.401571 |
| C10 | C14 | 1.477785 |
| C11 | C17 | 1.498178 |
| C11 | C12 | 1.383690 |
| C12 | C15 | 1.384981 |
| C13 | H27 | 1.081543 |
| C13 | C16 | 1.387359 |
| C14 | C18 | 1.494402 |
| C15 | H28 | 1.081950 |
| C15 | C16 | 1.382290 |
| C16 | H29 | 1.081696 |
| C18 | H31 | 1.092445 |
| C18 | H30 | 1.088933 |
| C18 | H32 | 1.087353 |
| C20 | C22 | 1.386605 |
| C21 | C22 | 1.389949 |
| C22 | H33 | 1.080484 |
| C23 | H35 | 1.090263 |
| C23 | H34 | 1.086524 |
| C23 | H36 | 1.090296 |
| C24 | H37 | 1.092299 |
| C24 | H39 | 1.092518 |
| C24 | H38 | 1.088657 |
| C25 | H40 | 1.087153 |
| C25 | H41 | 1.090583 |
| C25 | H42 | 1.090156 |
| C26 | H45 | 1.090364 |
| C26 | H43 | 1.087182 |
| C26 | H44 | 1.090302 |
Solvation input
| CPCM Dielectric | -0.03547161Eh |
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 | -1274.93712754 | Eh |
| Nuclear Repulsion | 2417.84724024 | Eh |
| Electronic Energy | -3692.78436778 | Eh |
| One Electron Energy | -6548.18265849 | Eh |
| Two Electron Energy | 2855.39829072 | Eh |
| Potential Energy | -2544.72145214 | Eh |
| Kinetic Energy | 1269.78432460 | Eh |
| Virial Ratio | 2.00405801 | |
| Dispersion correction | -0.021490157 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.29230 | 9.58461 | -0.70769 |
| y | 2.19492 | -2.36404 | -0.16912 |
| z | 5.01167 | -5.86847 | -0.85681 |
| μ [Debye] | 2.85718 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93712754 | Eh |
| Final Single Point Energy | -1274.9586177 | |
| CPCM Dielectric | -0.03547161 | Eh |
| Nuclear Repulsion | 2417.84724024 | Eh |
| Dispersion correction | -0.021490157 | Eh |
Report data
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