GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF30_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429343 |
| 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 | 1.342889 |
| O1 | C12 | 1.373085 |
| O2 | C23 | 1.418656 |
| O2 | C17 | 1.324739 |
| O3 | C17 | 1.198776 |
| O4 | N7 | 1.354391 |
| O4 | C24 | 1.409433 |
| O5 | C25 | 1.422455 |
| O5 | C20 | 1.321057 |
| O6 | C26 | 1.417997 |
| O6 | C21 | 1.324536 |
| N7 | C14 | 1.271677 |
| N8 | C19 | 1.310929 |
| N8 | C20 | 1.326016 |
| N9 | C19 | 1.314621 |
| N9 | C21 | 1.324988 |
| C10 | C14 | 1.476840 |
| C10 | C13 | 1.392931 |
| C10 | C11 | 1.399215 |
| C11 | C17 | 1.498797 |
| C11 | C12 | 1.387301 |
| C12 | C15 | 1.383525 |
| C13 | H27 | 1.081704 |
| C13 | C16 | 1.383996 |
| C14 | C18 | 1.498697 |
| C15 | C16 | 1.382762 |
| C15 | H28 | 1.081808 |
| C16 | H29 | 1.081551 |
| C18 | H32 | 1.088060 |
| C18 | H30 | 1.092152 |
| C18 | H31 | 1.087245 |
| C20 | C22 | 1.387664 |
| C21 | C22 | 1.389799 |
| C22 | H33 | 1.078988 |
| C23 | H36 | 1.086416 |
| C23 | H34 | 1.090378 |
| C23 | H35 | 1.090801 |
| C24 | H39 | 1.092380 |
| C24 | H38 | 1.092833 |
| C24 | H37 | 1.088456 |
| C25 | H40 | 1.090216 |
| C25 | H41 | 1.087071 |
| C25 | H42 | 1.090592 |
| C26 | H45 | 1.087133 |
| C26 | H43 | 1.090387 |
| C26 | H44 | 1.090450 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.91673465 | Eh |
| Nuclear Repulsion | 2465.00628725 | Eh |
| Electronic Energy | -3739.92302190 | Eh |
| One Electron Energy | -6640.89579092 | Eh |
| Two Electron Energy | 2900.97276902 | Eh |
| Potential Energy | -2544.76410447 | Eh |
| Kinetic Energy | 1269.84736983 | Eh |
| Virial Ratio | 2.00399211 | |
| Dispersion correction | -0.022743853 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.90111 | 9.27414 | -0.62697 |
| y | 0.85504 | -0.80364 | 0.05139 |
| z | 6.99320 | -7.16075 | -0.16755 |
| μ [Debye] | 1.65471 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.91673465 | Eh |
| Final Single Point Energy | -1274.9394785 | |
| Nuclear Repulsion | 2465.00628725 | Eh |
| Dispersion correction | -0.022743853 | Eh |
Report data
This HTML file
