GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF35_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429342 |
| 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 | 1.340993 |
| O1 | C12 | 1.373727 |
| O2 | C23 | 1.418731 |
| O2 | C17 | 1.328482 |
| O3 | C17 | 1.196459 |
| O4 | N7 | 1.354464 |
| O4 | C24 | 1.409405 |
| O5 | C20 | 1.324027 |
| O5 | C25 | 1.418463 |
| O6 | C21 | 1.323345 |
| O6 | C26 | 1.419262 |
| N7 | C14 | 1.271935 |
| N8 | C20 | 1.324035 |
| N8 | C19 | 1.314600 |
| N9 | C21 | 1.325341 |
| N9 | C19 | 1.312532 |
| C10 | C13 | 1.391664 |
| C10 | C14 | 1.476549 |
| C10 | C11 | 1.398582 |
| C11 | C17 | 1.498064 |
| C11 | C12 | 1.384605 |
| C12 | C15 | 1.383590 |
| C13 | H27 | 1.081984 |
| C13 | C16 | 1.385887 |
| C14 | C18 | 1.498378 |
| C15 | H28 | 1.081395 |
| C15 | C16 | 1.382728 |
| C16 | H29 | 1.081612 |
| C18 | H32 | 1.087722 |
| C18 | H30 | 1.087933 |
| C18 | H31 | 1.092317 |
| C20 | C22 | 1.390093 |
| C21 | C22 | 1.387271 |
| C22 | H33 | 1.079057 |
| C23 | H34 | 1.090719 |
| C23 | H36 | 1.090163 |
| C23 | H35 | 1.086600 |
| C24 | H37 | 1.092785 |
| C24 | H38 | 1.092451 |
| C24 | H39 | 1.088484 |
| C25 | H41 | 1.090190 |
| C25 | H42 | 1.090354 |
| C25 | H40 | 1.086986 |
| C26 | H45 | 1.087051 |
| C26 | H44 | 1.090146 |
| C26 | H43 | 1.090480 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.91733127 | Eh |
| Nuclear Repulsion | 2453.36072306 | Eh |
| Electronic Energy | -3728.27805433 | Eh |
| One Electron Energy | -6617.37363110 | Eh |
| Two Electron Energy | 2889.09557678 | Eh |
| Potential Energy | -2544.76811699 | Eh |
| Kinetic Energy | 1269.85078572 | Eh |
| Virial Ratio | 2.00398987 | |
| Dispersion correction | -0.022427736 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.29093 | 9.10866 | -0.18227 |
| y | 5.07566 | -5.41784 | -0.34217 |
| z | -4.96993 | 4.09347 | -0.87645 |
| μ [Debye] | 2.43599 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.91733127 | Eh |
| Final Single Point Energy | -1274.939759 | |
| Nuclear Repulsion | 2453.36072306 | Eh |
| Dispersion correction | -0.022427736 | Eh |
Report data
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