GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF2_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429346 |
| 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 | 1.338282 |
| O1 | C12 | 1.368734 |
| O2 | C23 | 1.420680 |
| O2 | C17 | 1.325827 |
| O3 | C17 | 1.200326 |
| O4 | N7 | 1.360265 |
| O4 | C24 | 1.407126 |
| O5 | C20 | 1.319685 |
| O5 | C25 | 1.422451 |
| O6 | C26 | 1.418424 |
| O6 | C21 | 1.324015 |
| N7 | C14 | 1.270199 |
| N8 | C19 | 1.313330 |
| N8 | C20 | 1.327656 |
| N9 | C19 | 1.314790 |
| N9 | C21 | 1.324398 |
| C10 | C14 | 1.480330 |
| C10 | C13 | 1.390050 |
| C10 | C11 | 1.397017 |
| C11 | C12 | 1.395568 |
| C11 | C17 | 1.493372 |
| C12 | C15 | 1.383948 |
| C13 | H27 | 1.082458 |
| C13 | C16 | 1.382822 |
| C14 | C18 | 1.496850 |
| C15 | C16 | 1.383694 |
| C15 | H28 | 1.081611 |
| C16 | H29 | 1.081638 |
| C18 | H30 | 1.089897 |
| C18 | H32 | 1.087391 |
| C18 | H31 | 1.091562 |
| C20 | C22 | 1.387870 |
| C21 | C22 | 1.389865 |
| C22 | H33 | 1.079104 |
| C23 | H35 | 1.090994 |
| C23 | H34 | 1.086331 |
| C23 | H36 | 1.090228 |
| C24 | H39 | 1.092883 |
| C24 | H38 | 1.088688 |
| C24 | H37 | 1.092644 |
| C25 | H42 | 1.087002 |
| C25 | H40 | 1.090461 |
| C25 | H41 | 1.089074 |
| C26 | H43 | 1.090228 |
| C26 | H44 | 1.090421 |
| C26 | H45 | 1.087006 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.91781744 | Eh |
| Nuclear Repulsion | 2482.28636255 | Eh |
| Electronic Energy | -3757.20417999 | Eh |
| One Electron Energy | -6675.25922771 | Eh |
| Two Electron Energy | 2918.05504772 | Eh |
| Potential Energy | -2544.76095841 | Eh |
| Kinetic Energy | 1269.84314098 | Eh |
| Virial Ratio | 2.00399630 | |
| Dispersion correction | -0.023491301 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.66390 | 8.52112 | -0.14278 |
| y | 7.48736 | -7.63409 | -0.14673 |
| z | 0.90757 | -0.95851 | -0.05094 |
| μ [Debye] | 0.53625 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.91781744 | Eh |
| Final Single Point Energy | -1274.94130874 | |
| Nuclear Repulsion | 2482.28636255 | Eh |
| Dispersion correction | -0.023491301 | Eh |
Report data
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