GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF35_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429458 |
| 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 | 1.341847 |
| O1 | C12 | 1.373693 |
| O2 | C23 | 1.419256 |
| O2 | C17 | 1.328316 |
| O3 | C17 | 1.196579 |
| O4 | N7 | 1.355512 |
| O4 | C24 | 1.409092 |
| O5 | C20 | 1.324280 |
| O5 | C25 | 1.418472 |
| O6 | C26 | 1.419724 |
| O6 | C21 | 1.323383 |
| N7 | C14 | 1.272085 |
| N8 | C19 | 1.314472 |
| N8 | C20 | 1.324199 |
| N9 | C21 | 1.324894 |
| N9 | C19 | 1.312236 |
| C10 | C11 | 1.398467 |
| C10 | C14 | 1.476180 |
| C10 | C13 | 1.391963 |
| C11 | C12 | 1.385946 |
| C11 | C17 | 1.498684 |
| C12 | C15 | 1.382975 |
| C13 | H27 | 1.081944 |
| C13 | C16 | 1.385179 |
| C14 | C18 | 1.498635 |
| C15 | H28 | 1.081469 |
| C15 | C16 | 1.382837 |
| C16 | H29 | 1.081569 |
| C18 | H30 | 1.088131 |
| C18 | H32 | 1.087598 |
| C18 | H31 | 1.092255 |
| C20 | C22 | 1.390090 |
| C21 | C22 | 1.387668 |
| C22 | H33 | 1.079141 |
| C23 | H36 | 1.086713 |
| C23 | H35 | 1.090210 |
| C23 | H34 | 1.090644 |
| C24 | H37 | 1.092490 |
| C24 | H39 | 1.088522 |
| C24 | H38 | 1.092987 |
| C25 | H41 | 1.087035 |
| C25 | H42 | 1.090426 |
| C25 | H40 | 1.090331 |
| C26 | H45 | 1.090385 |
| C26 | H44 | 1.087112 |
| C26 | H43 | 1.090438 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.91721833 | Eh |
| Nuclear Repulsion | 2467.74478569 | Eh |
| Electronic Energy | -3742.66200402 | Eh |
| One Electron Energy | -6646.12955892 | Eh |
| Two Electron Energy | 2903.46755490 | Eh |
| Potential Energy | -2544.76554713 | Eh |
| Kinetic Energy | 1269.84832880 | Eh |
| Virial Ratio | 2.00399173 | |
| Dispersion correction | -0.022841706 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.90006 | 7.05635 | 0.15629 |
| y | 7.57391 | -7.51910 | 0.05481 |
| z | 6.21949 | -5.28233 | 0.93715 |
| μ [Debye] | 2.41897 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.91721833 | Eh |
| Final Single Point Energy | -1274.94006004 | |
| Nuclear Repulsion | 2467.74478569 | Eh |
| Dispersion correction | -0.022841706 | Eh |
Report data
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