GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF40_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429300 |
| 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 | 1.377420 |
| O1 | C19 | 1.344831 |
| O2 | C17 | 1.319372 |
| O2 | C23 | 1.428537 |
| O3 | C17 | 1.203416 |
| O4 | C24 | 1.415268 |
| O4 | N7 | 1.356446 |
| O5 | C20 | 1.321987 |
| O5 | C25 | 1.424678 |
| O6 | C21 | 1.321876 |
| O6 | C26 | 1.424230 |
| N7 | C14 | 1.274258 |
| N8 | C19 | 1.311496 |
| N8 | C20 | 1.328303 |
| N9 | C19 | 1.314344 |
| N9 | C21 | 1.326654 |
| C10 | C14 | 1.477679 |
| C10 | C11 | 1.401153 |
| C10 | C13 | 1.392202 |
| C11 | C12 | 1.384153 |
| C11 | C17 | 1.497113 |
| C12 | C15 | 1.384265 |
| C13 | C16 | 1.386933 |
| C13 | H27 | 1.081629 |
| C14 | C18 | 1.495629 |
| C15 | C16 | 1.382919 |
| C15 | H28 | 1.082103 |
| C16 | H29 | 1.081593 |
| C18 | H32 | 1.088442 |
| C18 | H30 | 1.087818 |
| C18 | H31 | 1.092498 |
| C20 | C22 | 1.386716 |
| C21 | C22 | 1.389965 |
| C22 | H33 | 1.080587 |
| C23 | H34 | 1.090027 |
| C23 | H36 | 1.086456 |
| C23 | H35 | 1.090704 |
| C24 | H39 | 1.092076 |
| C24 | H37 | 1.088716 |
| C24 | H38 | 1.092795 |
| C25 | H40 | 1.090521 |
| C25 | H42 | 1.087409 |
| C25 | H41 | 1.090667 |
| C26 | H44 | 1.087260 |
| C26 | H45 | 1.090680 |
| C26 | H43 | 1.090460 |
Solvation input
| CPCM Dielectric | -0.03541817Eh |
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 | -1274.93821607 | Eh |
| Nuclear Repulsion | 2439.93936312 | Eh |
| Electronic Energy | -3714.87757919 | Eh |
| One Electron Energy | -6592.13200686 | Eh |
| Two Electron Energy | 2877.25442767 | Eh |
| Potential Energy | -2544.70659035 | Eh |
| Kinetic Energy | 1269.76837428 | Eh |
| Virial Ratio | 2.00407148 | |
| Dispersion correction | -0.022015071 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.18336 | 8.92332 | -0.26003 |
| y | 7.14238 | -7.32371 | -0.18133 |
| z | -3.00378 | 1.46212 | -1.54166 |
| μ [Debye] | 4.00057 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93821607 | Eh |
| Final Single Point Energy | -1274.96023114 | |
| CPCM Dielectric | -0.03541817 | Eh |
| Nuclear Repulsion | 2439.93936312 | Eh |
| Dispersion correction | -0.022015071 | Eh |
Report data
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