GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF37_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429418 |
| 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 | 1.376833 |
| O1 | C19 | 1.344580 |
| O2 | C23 | 1.428124 |
| O2 | C17 | 1.319273 |
| O3 | C17 | 1.203380 |
| O4 | N7 | 1.355171 |
| O4 | C24 | 1.415790 |
| O5 | C20 | 1.321776 |
| O5 | C25 | 1.424502 |
| O6 | C21 | 1.321509 |
| O6 | C26 | 1.425104 |
| N7 | C14 | 1.273801 |
| N8 | C20 | 1.326513 |
| N8 | C19 | 1.313947 |
| N9 | C21 | 1.328494 |
| N9 | C19 | 1.311222 |
| C10 | C11 | 1.400461 |
| C10 | C14 | 1.477519 |
| C10 | C13 | 1.392298 |
| C11 | C12 | 1.383751 |
| C11 | C17 | 1.497539 |
| C12 | C15 | 1.383676 |
| C13 | H27 | 1.081757 |
| C13 | C16 | 1.387082 |
| C14 | C18 | 1.495136 |
| C15 | H28 | 1.082099 |
| C15 | C16 | 1.383350 |
| C16 | H29 | 1.081659 |
| C18 | H31 | 1.092608 |
| C18 | H32 | 1.088319 |
| C18 | H30 | 1.088123 |
| C20 | C22 | 1.389749 |
| C21 | C22 | 1.386988 |
| C22 | H33 | 1.080592 |
| C23 | H34 | 1.090370 |
| C23 | H36 | 1.090050 |
| C23 | H35 | 1.086438 |
| C24 | H39 | 1.092287 |
| C24 | H37 | 1.088608 |
| C24 | H38 | 1.092643 |
| C25 | H41 | 1.090275 |
| C25 | H42 | 1.090479 |
| C25 | H40 | 1.087174 |
| C26 | H44 | 1.087221 |
| C26 | H43 | 1.090260 |
| C26 | H45 | 1.090440 |
Solvation input
| CPCM Dielectric | -0.03545205Eh |
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 | -1274.93780941 | Eh |
| Nuclear Repulsion | 2444.43659745 | Eh |
| Electronic Energy | -3719.37440686 | Eh |
| One Electron Energy | -6601.12777410 | Eh |
| Two Electron Energy | 2881.75336724 | Eh |
| Potential Energy | -2544.71917950 | Eh |
| Kinetic Energy | 1269.78137010 | Eh |
| Virial Ratio | 2.00406089 | |
| Dispersion correction | -0.022187161 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.56946 | 9.35014 | -0.21932 |
| y | 4.85269 | -5.56367 | -0.71098 |
| z | -5.36533 | 3.95928 | -1.40606 |
| μ [Debye] | 4.04345 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93780941 | Eh |
| Final Single Point Energy | -1274.95999657 | |
| CPCM Dielectric | -0.03545205 | Eh |
| Nuclear Repulsion | 2444.43659745 | Eh |
| Dispersion correction | -0.022187161 | Eh |
Report data
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