GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF37_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429457 |
| 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 | 1.340870 |
| O1 | C12 | 1.373738 |
| O2 | C17 | 1.328289 |
| O2 | C23 | 1.418805 |
| O3 | C17 | 1.196426 |
| O4 | N7 | 1.354000 |
| O4 | C24 | 1.409832 |
| O5 | C20 | 1.324062 |
| O5 | C25 | 1.418468 |
| O6 | C21 | 1.323377 |
| O6 | C26 | 1.419180 |
| N7 | C14 | 1.271805 |
| N8 | C20 | 1.323967 |
| N8 | C19 | 1.314633 |
| N9 | C21 | 1.325734 |
| N9 | C19 | 1.312643 |
| C10 | C13 | 1.391579 |
| C10 | C14 | 1.476392 |
| C10 | C11 | 1.398804 |
| C11 | C17 | 1.498564 |
| C11 | C12 | 1.384134 |
| C12 | C15 | 1.383919 |
| C13 | H27 | 1.081875 |
| C13 | C16 | 1.385992 |
| C14 | C18 | 1.498465 |
| C15 | H28 | 1.081419 |
| C15 | C16 | 1.382436 |
| C16 | H29 | 1.081615 |
| C18 | H30 | 1.088054 |
| C18 | H32 | 1.087570 |
| C18 | H31 | 1.092355 |
| C20 | C22 | 1.390192 |
| C21 | C22 | 1.387190 |
| C22 | H33 | 1.079104 |
| C23 | H34 | 1.090722 |
| C23 | H36 | 1.090199 |
| C23 | H35 | 1.086646 |
| C24 | H38 | 1.092761 |
| C24 | H39 | 1.092428 |
| C24 | H37 | 1.088463 |
| C25 | H41 | 1.090231 |
| C25 | H42 | 1.090381 |
| C25 | H40 | 1.086977 |
| C26 | H44 | 1.087107 |
| C26 | H43 | 1.090210 |
| C26 | H45 | 1.090583 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.91726598 | Eh |
| Nuclear Repulsion | 2450.42452206 | Eh |
| Electronic Energy | -3725.34178804 | Eh |
| One Electron Energy | -6611.50112909 | Eh |
| Two Electron Energy | 2886.15934105 | Eh |
| Potential Energy | -2544.76663030 | Eh |
| Kinetic Energy | 1269.84936432 | Eh |
| Virial Ratio | 2.00399095 | |
| Dispersion correction | -0.022348769 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.39573 | 9.20483 | -0.19089 |
| y | 4.90776 | -5.26452 | -0.35675 |
| z | -4.90328 | 4.01858 | -0.88470 |
| μ [Debye] | 2.47275 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.91726598 | Eh |
| Final Single Point Energy | -1274.93961475 | |
| Nuclear Repulsion | 2450.42452206 | Eh |
| Dispersion correction | -0.022348769 | Eh |
Report data
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