GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF48_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429255 |
| 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 | 1.345588 |
| O1 | C12 | 1.378584 |
| O2 | C17 | 1.319067 |
| O2 | C23 | 1.430529 |
| O3 | C17 | 1.206643 |
| O4 | C24 | 1.416310 |
| O4 | N7 | 1.358877 |
| O5 | C20 | 1.323680 |
| O5 | C25 | 1.425893 |
| O6 | C21 | 1.323986 |
| O6 | C26 | 1.424985 |
| N7 | C14 | 1.275570 |
| N8 | C20 | 1.328908 |
| N8 | C19 | 1.311250 |
| N9 | C21 | 1.326439 |
| N9 | C19 | 1.315021 |
| C10 | C14 | 1.476714 |
| C10 | C11 | 1.400957 |
| C10 | C13 | 1.392527 |
| C11 | C17 | 1.494627 |
| C11 | C12 | 1.385229 |
| C12 | C15 | 1.383444 |
| C13 | C16 | 1.386319 |
| C13 | H27 | 1.081441 |
| C14 | C18 | 1.494972 |
| C15 | H28 | 1.081749 |
| C15 | C16 | 1.383433 |
| C16 | H29 | 1.081227 |
| C18 | H31 | 1.088027 |
| C18 | H30 | 1.087446 |
| C18 | H32 | 1.092211 |
| C20 | C22 | 1.385882 |
| C21 | C22 | 1.388685 |
| C22 | H33 | 1.080039 |
| C23 | H36 | 1.090081 |
| C23 | H35 | 1.085761 |
| C23 | H34 | 1.089485 |
| C24 | H38 | 1.091714 |
| C24 | H39 | 1.091516 |
| C24 | H37 | 1.087758 |
| C25 | H41 | 1.086669 |
| C25 | H42 | 1.089683 |
| C25 | H40 | 1.089732 |
| C26 | H43 | 1.089706 |
| C26 | H44 | 1.086645 |
| C26 | H45 | 1.089591 |
Solvation input
| CPCM Dielectric | -0.04434309Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.93413504 | Eh |
| Nuclear Repulsion | 2415.80375086 | Eh |
| Electronic Energy | -3690.73788590 | Eh |
| One Electron Energy | -6544.71862048 | Eh |
| Two Electron Energy | 2853.98073458 | Eh |
| Potential Energy | -2544.68855769 | Eh |
| Kinetic Energy | 1269.75442266 | Eh |
| Virial Ratio | 2.00407930 | |
| Dispersion correction | -0.021213069 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.91436 | 10.57798 | -1.33638 |
| y | 5.35711 | -6.35566 | -0.99855 |
| z | 1.42230 | -1.18377 | 0.23854 |
| μ [Debye] | 4.28346 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93413504 | Eh |
| Final Single Point Energy | -1274.95534811 | |
| CPCM Dielectric | -0.04434309 | Eh |
| Nuclear Repulsion | 2415.80375086 | Eh |
| Dispersion correction | -0.021213069 | Eh |
Report data
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