GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF49_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429451 |
| 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 | 1.344508 |
| O1 | C12 | 1.370414 |
| O2 | C17 | 1.329533 |
| O2 | C23 | 1.418452 |
| O3 | C17 | 1.197650 |
| O4 | C24 | 1.409499 |
| O4 | N7 | 1.357393 |
| O5 | C25 | 1.418992 |
| O5 | C20 | 1.324031 |
| O6 | C21 | 1.324946 |
| O6 | C26 | 1.417512 |
| N7 | C14 | 1.271971 |
| N8 | C19 | 1.311466 |
| N8 | C20 | 1.324556 |
| N9 | C19 | 1.312984 |
| N9 | C21 | 1.323977 |
| C10 | C14 | 1.476428 |
| C10 | C11 | 1.398995 |
| C10 | C13 | 1.391586 |
| C11 | C17 | 1.495447 |
| C11 | C12 | 1.387827 |
| C12 | C15 | 1.383544 |
| C13 | C16 | 1.384666 |
| C13 | H27 | 1.082175 |
| C14 | C18 | 1.498581 |
| C15 | H28 | 1.081594 |
| C15 | C16 | 1.382930 |
| C16 | H29 | 1.081621 |
| C18 | H31 | 1.089116 |
| C18 | H32 | 1.087198 |
| C18 | H30 | 1.091960 |
| C20 | C22 | 1.386974 |
| C21 | C22 | 1.389737 |
| C22 | H33 | 1.079049 |
| C23 | H35 | 1.091194 |
| C23 | H34 | 1.086657 |
| C23 | H36 | 1.090213 |
| C24 | H37 | 1.093044 |
| C24 | H38 | 1.092228 |
| C24 | H39 | 1.088520 |
| C25 | H42 | 1.087248 |
| C25 | H41 | 1.090587 |
| C25 | H40 | 1.090481 |
| C26 | H45 | 1.087233 |
| C26 | H43 | 1.090310 |
| C26 | H44 | 1.090412 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.91765448 | Eh |
| Nuclear Repulsion | 2452.82869543 | Eh |
| Electronic Energy | -3727.74634991 | Eh |
| One Electron Energy | -6616.76494990 | Eh |
| Two Electron Energy | 2889.01859999 | Eh |
| Potential Energy | -2544.76751477 | Eh |
| Kinetic Energy | 1269.84986029 | Eh |
| Virial Ratio | 2.00399086 | |
| Dispersion correction | -0.021953221 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.52473 | 11.31667 | -1.20805 |
| y | 6.96556 | -7.15092 | -0.18536 |
| z | 0.11240 | -0.02201 | 0.09040 |
| μ [Debye] | 3.11504 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.91765448 | Eh |
| Final Single Point Energy | -1274.9396077 | |
| Nuclear Repulsion | 2452.82869543 | Eh |
| Dispersion correction | -0.021953221 | Eh |
Report data
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