GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF49_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429372 |
| 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 | 1.345775 |
| O1 | C12 | 1.379639 |
| O2 | C17 | 1.319384 |
| O2 | C23 | 1.430010 |
| O3 | C17 | 1.206895 |
| O4 | C24 | 1.416315 |
| O4 | N7 | 1.359295 |
| O5 | C20 | 1.324052 |
| O5 | C25 | 1.425005 |
| O6 | C21 | 1.324101 |
| O6 | C26 | 1.424953 |
| N7 | C14 | 1.275638 |
| N8 | C19 | 1.311635 |
| N8 | C20 | 1.328922 |
| N9 | C21 | 1.326476 |
| N9 | C19 | 1.315133 |
| C10 | C14 | 1.477159 |
| C10 | C11 | 1.401226 |
| C10 | C13 | 1.392751 |
| C11 | C17 | 1.493791 |
| C11 | C12 | 1.386127 |
| C12 | C15 | 1.383090 |
| C13 | C16 | 1.386142 |
| C13 | H27 | 1.081454 |
| C14 | C18 | 1.495140 |
| C15 | H28 | 1.081957 |
| C15 | C16 | 1.383634 |
| C16 | H29 | 1.081286 |
| C18 | H32 | 1.087884 |
| C18 | H31 | 1.087570 |
| C18 | H30 | 1.092230 |
| C20 | C22 | 1.385835 |
| C21 | C22 | 1.388650 |
| C22 | H33 | 1.080168 |
| C23 | H35 | 1.090234 |
| C23 | H34 | 1.085766 |
| C23 | H36 | 1.089586 |
| C24 | H37 | 1.092435 |
| C24 | H38 | 1.091822 |
| C24 | H39 | 1.088199 |
| C25 | H40 | 1.089640 |
| C25 | H42 | 1.086676 |
| C25 | H41 | 1.089798 |
| C26 | H45 | 1.086669 |
| C26 | H43 | 1.089737 |
| C26 | H44 | 1.089627 |
Solvation input
| CPCM Dielectric | -0.04425982Eh |
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 | -1274.93450324 | Eh |
| Nuclear Repulsion | 2423.21232482 | Eh |
| Electronic Energy | -3698.14682805 | Eh |
| One Electron Energy | -6559.62727985 | Eh |
| Two Electron Energy | 2861.48045180 | Eh |
| Potential Energy | -2544.67788363 | Eh |
| Kinetic Energy | 1269.74338039 | Eh |
| Virial Ratio | 2.00408832 | |
| Dispersion correction | -0.021336876 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.03615 | 10.56860 | -1.46755 |
| y | 5.91877 | -6.79713 | -0.87836 |
| z | 1.02171 | -0.81618 | 0.20553 |
| μ [Debye] | 4.37859 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93450324 | Eh |
| Final Single Point Energy | -1274.95584011 | |
| CPCM Dielectric | -0.04425982 | Eh |
| Nuclear Repulsion | 2423.21232482 | Eh |
| Dispersion correction | -0.021336876 | Eh |
Report data
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