GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF22_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429460 |
| 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 | 1.342471 |
| O1 | C12 | 1.373990 |
| O2 | C23 | 1.419211 |
| O2 | C17 | 1.328136 |
| O3 | C17 | 1.196458 |
| O4 | N7 | 1.354690 |
| O4 | C24 | 1.409702 |
| O5 | C20 | 1.323231 |
| O5 | C25 | 1.419553 |
| O6 | C21 | 1.324272 |
| O6 | C26 | 1.418094 |
| N7 | C14 | 1.271811 |
| N8 | C20 | 1.324546 |
| N8 | C19 | 1.312202 |
| N9 | C19 | 1.314402 |
| N9 | C21 | 1.324441 |
| C10 | C14 | 1.476632 |
| C10 | C11 | 1.398689 |
| C10 | C13 | 1.391892 |
| C11 | C12 | 1.385887 |
| C11 | C17 | 1.498733 |
| C12 | C15 | 1.383037 |
| C13 | C16 | 1.385462 |
| C13 | H27 | 1.081873 |
| C14 | C18 | 1.497962 |
| C15 | C16 | 1.382616 |
| C15 | H28 | 1.081534 |
| C16 | H29 | 1.081574 |
| C18 | H30 | 1.092195 |
| C18 | H31 | 1.088285 |
| C18 | H32 | 1.087119 |
| C20 | C22 | 1.387556 |
| C21 | C22 | 1.389789 |
| C22 | H33 | 1.079083 |
| C23 | H34 | 1.090177 |
| C23 | H35 | 1.086679 |
| C23 | H36 | 1.090602 |
| C24 | H37 | 1.092202 |
| C24 | H39 | 1.088369 |
| C24 | H38 | 1.092787 |
| C25 | H41 | 1.087013 |
| C25 | H40 | 1.090392 |
| C25 | H42 | 1.090297 |
| C26 | H43 | 1.090247 |
| C26 | H44 | 1.090421 |
| C26 | H45 | 1.087063 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.91697426 | Eh |
| Nuclear Repulsion | 2472.62409610 | Eh |
| Electronic Energy | -3747.54107036 | Eh |
| One Electron Energy | -6655.88660467 | Eh |
| Two Electron Energy | 2908.34553431 | Eh |
| Potential Energy | -2544.77341650 | Eh |
| Kinetic Energy | 1269.85644224 | Eh |
| Virial Ratio | 2.00398512 | |
| Dispersion correction | -0.022993791 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.23911 | 7.99611 | -0.24300 |
| y | 7.44258 | -7.53505 | -0.09247 |
| z | 4.21702 | -3.30214 | 0.91488 |
| μ [Debye] | 2.41752 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.91697426 | Eh |
| Final Single Point Energy | -1274.93996805 | |
| Nuclear Repulsion | 2472.6240961 | Eh |
| Dispersion correction | -0.022993791 | Eh |
Report data
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