GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF43_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429453 |
| 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 | 1.341509 |
| O1 | C12 | 1.373522 |
| O2 | C23 | 1.419728 |
| O2 | C17 | 1.328525 |
| O3 | C17 | 1.196519 |
| O4 | C24 | 1.409215 |
| O4 | N7 | 1.355634 |
| O5 | C25 | 1.419065 |
| O5 | C20 | 1.323678 |
| O6 | C21 | 1.324156 |
| O6 | C26 | 1.418585 |
| N7 | C14 | 1.272168 |
| N8 | C19 | 1.312650 |
| N8 | C20 | 1.325278 |
| N9 | C19 | 1.314528 |
| N9 | C21 | 1.323784 |
| C10 | C14 | 1.476345 |
| C10 | C11 | 1.398395 |
| C10 | C13 | 1.392043 |
| C11 | C12 | 1.385705 |
| C11 | C17 | 1.498278 |
| C12 | C15 | 1.383213 |
| C13 | C16 | 1.385547 |
| C13 | H27 | 1.081924 |
| C14 | C18 | 1.498663 |
| C15 | C16 | 1.382693 |
| C15 | H28 | 1.081486 |
| C16 | H29 | 1.081587 |
| C18 | H31 | 1.087614 |
| C18 | H32 | 1.092161 |
| C18 | H30 | 1.088078 |
| C20 | C22 | 1.387449 |
| C21 | C22 | 1.390031 |
| C22 | H33 | 1.079088 |
| C23 | H35 | 1.089985 |
| C23 | H34 | 1.086563 |
| C23 | H36 | 1.090494 |
| C24 | H39 | 1.092358 |
| C24 | H37 | 1.088519 |
| C24 | H38 | 1.092849 |
| C25 | H40 | 1.087009 |
| C25 | H41 | 1.090244 |
| C25 | H42 | 1.090448 |
| C26 | H45 | 1.087035 |
| C26 | H43 | 1.090406 |
| C26 | H44 | 1.090281 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.91737695 | Eh |
| Nuclear Repulsion | 2462.24186268 | Eh |
| Electronic Energy | -3737.15923963 | Eh |
| One Electron Energy | -6635.13645219 | Eh |
| Two Electron Energy | 2897.97721256 | Eh |
| Potential Energy | -2544.76370676 | Eh |
| Kinetic Energy | 1269.84632981 | Eh |
| Virial Ratio | 2.00399343 | |
| Dispersion correction | -0.022668903 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.63515 | 8.41165 | -0.22350 |
| y | 7.50031 | -7.48084 | 0.01946 |
| z | -2.64525 | 1.71571 | -0.92953 |
| μ [Debye] | 2.43053 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.91737695 | Eh |
| Final Single Point Energy | -1274.94004585 | |
| Nuclear Repulsion | 2462.24186268 | Eh |
| Dispersion correction | -0.022668903 | Eh |
Report data
This HTML file
