GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF41_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429338 |
| 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 | 1.373992 |
| O1 | C19 | 1.341891 |
| O2 | C23 | 1.418899 |
| O2 | C17 | 1.328397 |
| O3 | C17 | 1.196469 |
| O4 | N7 | 1.356277 |
| O4 | C24 | 1.408548 |
| O5 | C20 | 1.324296 |
| O5 | C25 | 1.418393 |
| O6 | C21 | 1.323088 |
| O6 | C26 | 1.419154 |
| N7 | C14 | 1.272116 |
| N8 | C20 | 1.324221 |
| N8 | C19 | 1.314676 |
| N9 | C21 | 1.325087 |
| N9 | C19 | 1.312406 |
| C10 | C14 | 1.476522 |
| C10 | C11 | 1.398097 |
| C10 | C13 | 1.392090 |
| C11 | C12 | 1.386321 |
| C11 | C17 | 1.498532 |
| C12 | C15 | 1.382874 |
| C13 | C16 | 1.385113 |
| C13 | H27 | 1.081978 |
| C14 | C18 | 1.498648 |
| C15 | H28 | 1.081427 |
| C15 | C16 | 1.383127 |
| C16 | H29 | 1.081591 |
| C18 | H30 | 1.088224 |
| C18 | H32 | 1.092182 |
| C18 | H31 | 1.087551 |
| C20 | C22 | 1.389891 |
| C21 | C22 | 1.387435 |
| C22 | H33 | 1.079063 |
| C23 | H35 | 1.090920 |
| C23 | H34 | 1.090196 |
| C23 | H36 | 1.086732 |
| C24 | H37 | 1.092882 |
| C24 | H38 | 1.092595 |
| C24 | H39 | 1.088566 |
| C25 | H42 | 1.090132 |
| C25 | H40 | 1.090498 |
| C25 | H41 | 1.087004 |
| C26 | H43 | 1.087035 |
| C26 | H45 | 1.090380 |
| C26 | H44 | 1.090509 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.91736315 | Eh |
| Nuclear Repulsion | 2464.29404697 | Eh |
| Electronic Energy | -3739.21141012 | Eh |
| One Electron Energy | -6639.22034379 | Eh |
| Two Electron Energy | 2900.00893366 | Eh |
| Potential Energy | -2544.76453565 | Eh |
| Kinetic Energy | 1269.84717250 | Eh |
| Virial Ratio | 2.00399276 | |
| Dispersion correction | -0.022777893 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.63750 | 9.46015 | -0.17735 |
| y | 3.10892 | -3.65772 | -0.54880 |
| z | -6.23864 | 5.47884 | -0.75980 |
| μ [Debye] | 2.42463 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.91736315 | Eh |
| Final Single Point Energy | -1274.94014104 | |
| Nuclear Repulsion | 2464.29404697 | Eh |
| Dispersion correction | -0.022777893 | Eh |
Report data
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