GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF69_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429402 |
| 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 | 1.375288 |
| O1 | C19 | 1.343125 |
| O2 | C23 | 1.429381 |
| O2 | C17 | 1.319067 |
| O3 | C17 | 1.204780 |
| O4 | C24 | 1.414126 |
| O4 | N7 | 1.363210 |
| O5 | C20 | 1.322008 |
| O5 | C25 | 1.423733 |
| O6 | C21 | 1.322054 |
| O6 | C26 | 1.424547 |
| N7 | C14 | 1.272965 |
| N8 | C20 | 1.326561 |
| N8 | C19 | 1.314277 |
| N9 | C21 | 1.327264 |
| N9 | C19 | 1.311153 |
| C10 | C14 | 1.482435 |
| C10 | C13 | 1.390559 |
| C10 | C11 | 1.399985 |
| C11 | C17 | 1.489645 |
| C11 | C12 | 1.388394 |
| C12 | C15 | 1.383302 |
| C13 | C16 | 1.386922 |
| C13 | H27 | 1.081546 |
| C14 | C18 | 1.497904 |
| C15 | H28 | 1.082178 |
| C15 | C16 | 1.383805 |
| C16 | H29 | 1.081847 |
| C18 | H30 | 1.092135 |
| C18 | H31 | 1.087825 |
| C18 | H32 | 1.090555 |
| C20 | C22 | 1.389907 |
| C21 | C22 | 1.386674 |
| C22 | H33 | 1.080501 |
| C23 | H36 | 1.090071 |
| C23 | H34 | 1.089877 |
| C23 | H35 | 1.086220 |
| C24 | H37 | 1.092807 |
| C24 | H38 | 1.088843 |
| C24 | H39 | 1.092990 |
| C25 | H40 | 1.087257 |
| C25 | H42 | 1.090347 |
| C25 | H41 | 1.090371 |
| C26 | H44 | 1.090596 |
| C26 | H45 | 1.090300 |
| C26 | H43 | 1.087209 |
Solvation input
| CPCM Dielectric | -0.03371256Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.93759506 | Eh |
| Nuclear Repulsion | 2413.70526492 | Eh |
| Electronic Energy | -3688.64285997 | Eh |
| One Electron Energy | -6538.97742479 | Eh |
| Two Electron Energy | 2850.33456481 | Eh |
| Potential Energy | -2544.71096832 | Eh |
| Kinetic Energy | 1269.77337326 | Eh |
| Virial Ratio | 2.00406704 | |
| Dispersion correction | -0.021760245 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.09979 | 10.78332 | 0.68353 |
| y | -1.96809 | 0.67305 | -1.29504 |
| z | -4.65795 | 4.01251 | -0.64545 |
| μ [Debye] | 4.06763 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93759506 | Eh |
| Final Single Point Energy | -1274.9593553 | |
| CPCM Dielectric | -0.03371256 | Eh |
| Nuclear Repulsion | 2413.70526492 | Eh |
| Dispersion correction | -0.021760245 | Eh |
Report data
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