GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF47_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429452 |
| 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 | 1.342816 |
| O1 | C12 | 1.371004 |
| O2 | C23 | 1.418036 |
| O2 | C17 | 1.328773 |
| O3 | C17 | 1.197270 |
| O4 | N7 | 1.356283 |
| O4 | C24 | 1.409696 |
| O5 | C25 | 1.417912 |
| O5 | C20 | 1.324532 |
| O6 | C21 | 1.324143 |
| O6 | C26 | 1.418637 |
| N7 | C14 | 1.272156 |
| N8 | C19 | 1.313893 |
| N8 | C20 | 1.323990 |
| N9 | C21 | 1.325310 |
| N9 | C19 | 1.312037 |
| C10 | C14 | 1.476649 |
| C10 | C11 | 1.399892 |
| C10 | C13 | 1.391834 |
| C11 | C17 | 1.495827 |
| C11 | C12 | 1.386448 |
| C12 | C15 | 1.383810 |
| C13 | H27 | 1.081903 |
| C13 | C16 | 1.385015 |
| C14 | C18 | 1.499264 |
| C15 | H28 | 1.081537 |
| C15 | C16 | 1.382167 |
| C16 | H29 | 1.081617 |
| C18 | H32 | 1.087505 |
| C18 | H30 | 1.088268 |
| C18 | H31 | 1.092223 |
| C20 | C22 | 1.389912 |
| C21 | C22 | 1.386626 |
| C22 | H33 | 1.078988 |
| C23 | H35 | 1.091032 |
| C23 | H34 | 1.090382 |
| C23 | H36 | 1.086707 |
| C24 | H39 | 1.091823 |
| C24 | H38 | 1.088422 |
| C24 | H37 | 1.093203 |
| C25 | H40 | 1.087157 |
| C25 | H41 | 1.090232 |
| C25 | H42 | 1.090480 |
| C26 | H43 | 1.087077 |
| C26 | H45 | 1.090627 |
| C26 | H44 | 1.090289 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.91764725 | Eh |
| Nuclear Repulsion | 2436.01186860 | Eh |
| Electronic Energy | -3710.92951585 | Eh |
| One Electron Energy | -6583.06977381 | Eh |
| Two Electron Energy | 2872.14025796 | Eh |
| Potential Energy | -2544.76221214 | Eh |
| Kinetic Energy | 1269.84456489 | Eh |
| Virial Ratio | 2.00399504 | |
| Dispersion correction | -0.021589649 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.57347 | 10.56957 | -1.00390 |
| y | 5.97937 | -6.28272 | -0.30335 |
| z | 4.66172 | -4.21816 | 0.44356 |
| μ [Debye] | 2.89428 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.91764725 | Eh |
| Final Single Point Energy | -1274.9392369 | |
| Nuclear Repulsion | 2436.0118686 | Eh |
| Dispersion correction | -0.021589649 | Eh |
Report data
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