GENERAL INFO
| Title: | cyclopyrimorate_CONF20_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/375393 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H20ClN3O4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C27 | 1.722093 |
| O2 | C23 | 1.330521 |
| O2 | C13 | 1.385538 |
| O3 | C22 | 1.410028 |
| O3 | C21 | 1.410383 |
| O4 | C25 | 1.351385 |
| O4 | C24 | 1.369741 |
| O5 | C24 | 1.209396 |
| N6 | C19 | 1.455086 |
| N6 | C20 | 1.455882 |
| N6 | C24 | 1.332979 |
| N7 | N8 | 1.320767 |
| N7 | C23 | 1.303743 |
| N8 | C27 | 1.301152 |
| C9 | C12 | 1.488023 |
| C9 | H28 | 1.086641 |
| C9 | C10 | 1.500297 |
| C9 | C11 | 1.496416 |
| C10 | H30 | 1.082802 |
| C10 | C11 | 1.496618 |
| C10 | H29 | 1.083198 |
| C11 | H31 | 1.082390 |
| C11 | H32 | 1.083120 |
| C12 | C13 | 1.390901 |
| C12 | C14 | 1.390783 |
| C13 | C15 | 1.390190 |
| C14 | C16 | 1.386526 |
| C14 | H33 | 1.082745 |
| C15 | C17 | 1.392400 |
| C15 | C18 | 1.497503 |
| C16 | H34 | 1.082385 |
| C16 | C17 | 1.385970 |
| C17 | H35 | 1.083343 |
| C18 | H37 | 1.089975 |
| C18 | H36 | 1.089084 |
| C18 | H38 | 1.091948 |
| C19 | C21 | 1.516905 |
| C19 | H40 | 1.087152 |
| C19 | H39 | 1.094308 |
| C20 | C22 | 1.517491 |
| C20 | H41 | 1.085816 |
| C20 | H42 | 1.094061 |
| C21 | H43 | 1.090986 |
| C21 | H44 | 1.098665 |
| C22 | H45 | 1.090810 |
| C22 | H46 | 1.098701 |
| C23 | C25 | 1.410452 |
| C25 | C26 | 1.360828 |
| C26 | H47 | 1.081509 |
| C26 | C27 | 1.399218 |
Solvation input
| CPCM Dielectric | -0.03514356Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1661.50464343 | Eh |
| Nuclear Repulsion | 2710.25514457 | Eh |
| Electronic Energy | -4371.75978801 | Eh |
| One Electron Energy | -7661.10258398 | Eh |
| Two Electron Energy | 3289.34279597 | Eh |
| Potential Energy | -3317.31554787 | Eh |
| Kinetic Energy | 1655.81090444 | Eh |
| Virial Ratio | 2.00343864 | |
| Dispersion correction | -0.025331292 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.75764 | -33.87004 | 1.88760 |
| y | 0.26524 | 1.48503 | 1.75026 |
| z | 0.22106 | 0.69793 | 0.91899 |
| μ [Debye] | 6.94753 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1661.50464343 | Eh |
| Final Single Point Energy | -1661.52997473 | |
| CPCM Dielectric | -0.03514356 | Eh |
| Nuclear Repulsion | 2710.25514457 | Eh |
| Dispersion correction | -0.025331292 | Eh |
Report data
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