GENERAL INFO
| Title: | Fenpyroximate_E_CONF124_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346321 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C20H19N3O4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C15 | 1.378036 |
| O1 | C9 | 1.341918 |
| O2 | N7 | 1.370386 |
| O2 | C16 | 1.421156 |
| O3 | C27 | 1.325856 |
| O3 | H46 | 0.969739 |
| O4 | C27 | 1.209557 |
| N5 | C9 | 1.337514 |
| N5 | C12 | 1.441911 |
| N5 | N6 | 1.336656 |
| N6 | C10 | 1.319056 |
| N7 | C13 | 1.270056 |
| C8 | C13 | 1.452830 |
| C8 | C10 | 1.416739 |
| C8 | C9 | 1.380472 |
| C10 | C11 | 1.487276 |
| C11 | H28 | 1.089060 |
| C11 | H29 | 1.090207 |
| C11 | H30 | 1.089481 |
| C12 | H33 | 1.086839 |
| C12 | H32 | 1.086774 |
| C12 | H31 | 1.089650 |
| C13 | H34 | 1.086113 |
| C14 | C16 | 1.503299 |
| C14 | C18 | 1.391623 |
| C14 | C17 | 1.392594 |
| C15 | C22 | 1.388006 |
| C15 | C23 | 1.386611 |
| C16 | H36 | 1.093482 |
| C16 | H35 | 1.090392 |
| C17 | H37 | 1.083491 |
| C17 | C20 | 1.383192 |
| C18 | H38 | 1.082702 |
| C18 | C21 | 1.385373 |
| C19 | C20 | 1.393298 |
| C19 | C21 | 1.393117 |
| C19 | C27 | 1.482324 |
| C20 | H39 | 1.082002 |
| C21 | H40 | 1.081315 |
| C22 | H41 | 1.082787 |
| C22 | C24 | 1.385805 |
| C23 | H42 | 1.082569 |
| C23 | C25 | 1.389511 |
| C24 | H43 | 1.082328 |
| C24 | C26 | 1.389305 |
| C25 | C26 | 1.386317 |
| C25 | H44 | 1.081738 |
| C26 | H45 | 1.082033 |
Solvation input
| CPCM Dielectric | -0.03585819Eh |
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 | -1238.78999111 | Eh |
| Nuclear Repulsion | 2497.36752673 | Eh |
| Electronic Energy | -3736.15751785 | Eh |
| One Electron Energy | -6651.72765875 | Eh |
| Two Electron Energy | 2915.57014090 | Eh |
| Potential Energy | -2472.41025318 | Eh |
| Kinetic Energy | 1233.62026207 | Eh |
| Virial Ratio | 2.00419070 | |
| Dispersion correction | -0.027000102 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.48949 | -5.85666 | -0.36717 |
| y | 1.24686 | -2.19977 | -0.95292 |
| z | -2.92799 | 3.33260 | 0.40461 |
| μ [Debye] | 2.79202 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1238.78999111 | Eh |
| Final Single Point Energy | -1238.81699122 | |
| CPCM Dielectric | -0.03585819 | Eh |
| Nuclear Repulsion | 2497.36752673 | Eh |
| Dispersion correction | -0.027000102 | Eh |
Report data
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