GENERAL INFO
| Title: | pyriminobac_methyl_E_CONF84_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/247141 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H19N3O6 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C12 | 1.376822 |
| O1 | C19 | 1.345778 |
| O2 | C23 | 1.431036 |
| O2 | C17 | 1.320201 |
| O3 | C17 | 1.207100 |
| O4 | C24 | 1.415877 |
| O4 | N7 | 1.366285 |
| O5 | C25 | 1.425065 |
| O5 | C20 | 1.324441 |
| O6 | C26 | 1.425220 |
| O6 | C21 | 1.324137 |
| N7 | C14 | 1.275163 |
| N8 | C20 | 1.328994 |
| N8 | C19 | 1.311654 |
| N9 | C21 | 1.326493 |
| N9 | C19 | 1.315185 |
| C10 | C14 | 1.482786 |
| C10 | C11 | 1.401893 |
| C10 | C13 | 1.390471 |
| C11 | C17 | 1.488253 |
| C11 | C12 | 1.389870 |
| C12 | C15 | 1.382878 |
| C13 | C16 | 1.386745 |
| C13 | H27 | 1.081048 |
| C14 | C18 | 1.496647 |
| C15 | C16 | 1.383452 |
| C15 | H28 | 1.081804 |
| C16 | H29 | 1.081349 |
| C18 | H32 | 1.092109 |
| C18 | H30 | 1.090678 |
| C18 | H31 | 1.087407 |
| C20 | C22 | 1.385583 |
| C21 | C22 | 1.388549 |
| C22 | H33 | 1.080136 |
| C23 | H34 | 1.089541 |
| C23 | H36 | 1.089439 |
| C23 | H35 | 1.085628 |
| C24 | H39 | 1.092078 |
| C24 | H37 | 1.091963 |
| C24 | H38 | 1.088095 |
| C25 | H41 | 1.089800 |
| C25 | H40 | 1.089599 |
| C25 | H42 | 1.086709 |
| C26 | H44 | 1.089702 |
| C26 | H43 | 1.089573 |
| C26 | H45 | 1.086633 |
Solvation input
| CPCM Dielectric | -0.04128568Eh |
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 | -1274.93438769 | Eh |
| Nuclear Repulsion | 2394.15896537 | Eh |
| Electronic Energy | -3669.09335305 | Eh |
| One Electron Energy | -6500.76572224 | Eh |
| Two Electron Energy | 2831.67236919 | Eh |
| Potential Energy | -2544.66469660 | Eh |
| Kinetic Energy | 1269.73030891 | Eh |
| Virial Ratio | 2.00409857 | |
| Dispersion correction | -0.021154653 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.42801 | 12.23804 | -1.18997 |
| y | -0.74876 | 0.46614 | -0.28262 |
| z | 6.29663 | -6.55567 | -0.25904 |
| μ [Debye] | 3.17777 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93438769 | Eh |
| CPCM Dielectric | -0.04128568 | Eh |
| Nuclear Repulsion | 2394.15896537 | Eh |
| Dispersion correction | -0.021154653 | Eh |
Report data
This HTML file
