GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF67_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429364 |
| 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 | C12 | 1.378887 |
| O1 | C19 | 1.346363 |
| O2 | C17 | 1.316621 |
| O2 | C23 | 1.430080 |
| O3 | C17 | 1.207668 |
| O4 | C24 | 1.415319 |
| O4 | N7 | 1.365932 |
| O5 | C25 | 1.424538 |
| O5 | C20 | 1.324057 |
| O6 | C21 | 1.324098 |
| O6 | C26 | 1.425720 |
| N7 | C14 | 1.274974 |
| N8 | C19 | 1.314884 |
| N8 | C20 | 1.327155 |
| N9 | C21 | 1.327901 |
| N9 | C19 | 1.311218 |
| C10 | C14 | 1.482462 |
| C10 | C13 | 1.389878 |
| C10 | C11 | 1.400339 |
| C11 | C17 | 1.488812 |
| C11 | C12 | 1.389765 |
| C12 | C15 | 1.382857 |
| C13 | C16 | 1.386978 |
| C13 | H27 | 1.081222 |
| C14 | C18 | 1.496658 |
| C15 | H28 | 1.081953 |
| C15 | C16 | 1.383968 |
| C16 | H29 | 1.081443 |
| C18 | H32 | 1.092086 |
| C18 | H30 | 1.087436 |
| C18 | H31 | 1.090211 |
| C20 | C22 | 1.388859 |
| C21 | C22 | 1.385839 |
| C22 | H33 | 1.080180 |
| C23 | H35 | 1.089450 |
| C23 | H36 | 1.089263 |
| C23 | H34 | 1.085535 |
| C24 | H37 | 1.092005 |
| C24 | H38 | 1.088271 |
| C24 | H39 | 1.092290 |
| C25 | H42 | 1.089590 |
| C25 | H40 | 1.089637 |
| C25 | H41 | 1.086666 |
| C26 | H45 | 1.089754 |
| C26 | H43 | 1.089558 |
| C26 | H44 | 1.086473 |
Solvation input
| CPCM Dielectric | -0.04097926Eh |
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 | -1274.93377769 | Eh |
| Nuclear Repulsion | 2421.27288461 | Eh |
| Electronic Energy | -3696.20666230 | Eh |
| One Electron Energy | -6554.33435772 | Eh |
| Two Electron Energy | 2858.12769542 | Eh |
| Potential Energy | -2544.68025859 | Eh |
| Kinetic Energy | 1269.74648090 | Eh |
| Virial Ratio | 2.00408530 | |
| Dispersion correction | -0.022019513 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.96019 | 10.72829 | 0.76809 |
| y | -1.73965 | 0.35699 | -1.38266 |
| z | -5.14337 | 4.43766 | -0.70571 |
| μ [Debye] | 4.40233 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93377769 | Eh |
| Final Single Point Energy | -1274.9557972 | |
| CPCM Dielectric | -0.04097926 | Eh |
| Nuclear Repulsion | 2421.27288461 | Eh |
| Dispersion correction | -0.022019513 | Eh |
Report data
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