GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF73_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429322 |
| 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 | 1.369298 |
| O1 | C19 | 1.342188 |
| O2 | C17 | 1.329297 |
| O2 | C23 | 1.421038 |
| O3 | C17 | 1.199583 |
| O4 | N7 | 1.361607 |
| O4 | C24 | 1.408133 |
| O5 | C25 | 1.417945 |
| O5 | C20 | 1.324207 |
| O6 | C26 | 1.418025 |
| O6 | C21 | 1.324636 |
| N7 | C14 | 1.271622 |
| N8 | C19 | 1.312895 |
| N8 | C20 | 1.323345 |
| N9 | C21 | 1.325026 |
| N9 | C19 | 1.312971 |
| C10 | C11 | 1.400334 |
| C10 | C13 | 1.390465 |
| C10 | C14 | 1.481884 |
| C11 | C17 | 1.489924 |
| C11 | C12 | 1.390104 |
| C12 | C15 | 1.383011 |
| C13 | H27 | 1.080780 |
| C13 | C16 | 1.385070 |
| C14 | C18 | 1.500177 |
| C15 | H28 | 1.081487 |
| C15 | C16 | 1.382937 |
| C16 | H29 | 1.081739 |
| C18 | H30 | 1.087560 |
| C18 | H32 | 1.091609 |
| C18 | H31 | 1.089896 |
| C20 | C22 | 1.390018 |
| C21 | C22 | 1.386459 |
| C22 | H33 | 1.078874 |
| C23 | H35 | 1.090793 |
| C23 | H36 | 1.090180 |
| C23 | H34 | 1.086395 |
| C24 | H37 | 1.092585 |
| C24 | H38 | 1.088590 |
| C24 | H39 | 1.092917 |
| C25 | H40 | 1.090457 |
| C25 | H41 | 1.090202 |
| C25 | H42 | 1.087151 |
| C26 | H45 | 1.090593 |
| C26 | H43 | 1.090365 |
| C26 | H44 | 1.087148 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.91787575 | Eh |
| Nuclear Repulsion | 2413.99308304 | Eh |
| Electronic Energy | -3688.91095878 | Eh |
| One Electron Energy | -6538.72098059 | Eh |
| Two Electron Energy | 2849.81002181 | Eh |
| Potential Energy | -2544.76214810 | Eh |
| Kinetic Energy | 1269.84427235 | Eh |
| Virial Ratio | 2.00399545 | |
| Dispersion correction | -0.021510997 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.72845 | 13.84279 | -0.88566 |
| y | 1.07530 | -1.23142 | -0.15612 |
| z | -2.64039 | 2.75446 | 0.11407 |
| μ [Debye] | 2.30420 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.91787575 | Eh |
| Final Single Point Energy | -1274.93938675 | |
| Nuclear Repulsion | 2413.99308304 | Eh |
| Dispersion correction | -0.021510997 | Eh |
Report data
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