GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF45_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429256 |
| 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 | 1.345973 |
| O1 | C12 | 1.379202 |
| O2 | C23 | 1.430062 |
| O2 | C17 | 1.318794 |
| O3 | C17 | 1.206920 |
| O4 | N7 | 1.359016 |
| O4 | C24 | 1.416608 |
| O5 | C25 | 1.425394 |
| O5 | C20 | 1.324117 |
| O6 | C21 | 1.324170 |
| O6 | C26 | 1.425492 |
| N7 | C14 | 1.275811 |
| N8 | C19 | 1.315130 |
| N8 | C20 | 1.326874 |
| N9 | C21 | 1.328961 |
| N9 | C19 | 1.311310 |
| C10 | C14 | 1.476709 |
| C10 | C11 | 1.401189 |
| C10 | C13 | 1.392535 |
| C11 | C17 | 1.494015 |
| C11 | C12 | 1.385831 |
| C12 | C15 | 1.382995 |
| C13 | H27 | 1.081523 |
| C13 | C16 | 1.386231 |
| C14 | C18 | 1.494933 |
| C15 | H28 | 1.081980 |
| C15 | C16 | 1.383484 |
| C16 | H29 | 1.081335 |
| C18 | H30 | 1.087306 |
| C18 | H32 | 1.092171 |
| C18 | H31 | 1.088461 |
| C20 | C22 | 1.388873 |
| C21 | C22 | 1.385787 |
| C22 | H33 | 1.080182 |
| C23 | H36 | 1.090110 |
| C23 | H35 | 1.089507 |
| C23 | H34 | 1.085776 |
| C24 | H39 | 1.091815 |
| C24 | H38 | 1.088091 |
| C24 | H37 | 1.092453 |
| C25 | H40 | 1.086637 |
| C25 | H41 | 1.089533 |
| C25 | H42 | 1.089714 |
| C26 | H43 | 1.089667 |
| C26 | H44 | 1.086565 |
| C26 | H45 | 1.089748 |
Solvation input
| CPCM Dielectric | -0.04429093Eh |
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 | -1274.93448892 | Eh |
| Nuclear Repulsion | 2423.82775451 | Eh |
| Electronic Energy | -3698.76224343 | Eh |
| One Electron Energy | -6560.86622708 | Eh |
| Two Electron Energy | 2862.10398365 | Eh |
| Potential Energy | -2544.68140359 | Eh |
| Kinetic Energy | 1269.74691467 | Eh |
| Virial Ratio | 2.00408552 | |
| Dispersion correction | -0.021370959 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.48114 | 10.14574 | -1.33540 |
| y | 5.61944 | -6.52857 | -0.90914 |
| z | 4.16862 | -3.59743 | 0.57119 |
| μ [Debye] | 4.35537 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93448892 | Eh |
| Final Single Point Energy | -1274.95585988 | |
| CPCM Dielectric | -0.04429093 | Eh |
| Nuclear Repulsion | 2423.82775451 | Eh |
| Dispersion correction | -0.021370959 | Eh |
Report data
This HTML file
