GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF39_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429301 |
| 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 | 1.377533 |
| O1 | C19 | 1.344554 |
| O2 | C17 | 1.319133 |
| O2 | C23 | 1.428753 |
| O3 | C17 | 1.203422 |
| O4 | C24 | 1.415989 |
| O4 | N7 | 1.355602 |
| O5 | C20 | 1.321922 |
| O5 | C25 | 1.424566 |
| O6 | C21 | 1.321739 |
| O6 | C26 | 1.424831 |
| N7 | C14 | 1.273914 |
| N8 | C19 | 1.311193 |
| N8 | C20 | 1.327985 |
| N9 | C19 | 1.314204 |
| N9 | C21 | 1.326436 |
| C10 | C14 | 1.477863 |
| C10 | C11 | 1.401222 |
| C10 | C13 | 1.392469 |
| C11 | C12 | 1.383719 |
| C11 | C17 | 1.497505 |
| C12 | C15 | 1.383998 |
| C13 | C16 | 1.387060 |
| C13 | H27 | 1.081649 |
| C14 | C18 | 1.495470 |
| C15 | C16 | 1.383079 |
| C15 | H28 | 1.082207 |
| C16 | H29 | 1.081674 |
| C18 | H32 | 1.088247 |
| C18 | H30 | 1.088091 |
| C18 | H31 | 1.092485 |
| C20 | C22 | 1.386760 |
| C21 | C22 | 1.389749 |
| C22 | H33 | 1.080445 |
| C23 | H35 | 1.090513 |
| C23 | H34 | 1.086804 |
| C23 | H36 | 1.090898 |
| C24 | H38 | 1.092232 |
| C24 | H39 | 1.088865 |
| C24 | H37 | 1.092591 |
| C25 | H42 | 1.090494 |
| C25 | H41 | 1.087189 |
| C25 | H40 | 1.090480 |
| C26 | H43 | 1.087150 |
| C26 | H44 | 1.090364 |
| C26 | H45 | 1.090212 |
Solvation input
| CPCM Dielectric | -0.03555736Eh |
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 | -1274.93809843 | Eh |
| Nuclear Repulsion | 2444.49695807 | Eh |
| Electronic Energy | -3719.43505649 | Eh |
| One Electron Energy | -6601.24719694 | Eh |
| Two Electron Energy | 2881.81214045 | Eh |
| Potential Energy | -2544.71226489 | Eh |
| Kinetic Energy | 1269.77416647 | Eh |
| Virial Ratio | 2.00406681 | |
| Dispersion correction | -0.022159272 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.17675 | 8.87348 | -0.30327 |
| y | 7.16494 | -7.34147 | -0.17652 |
| z | -3.20465 | 1.65101 | -1.55364 |
| μ [Debye] | 4.04852 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93809843 | Eh |
| Final Single Point Energy | -1274.9602577 | |
| CPCM Dielectric | -0.03555736 | Eh |
| Nuclear Repulsion | 2444.49695807 | Eh |
| Dispersion correction | -0.022159272 | Eh |
Report data
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