GENERAL INFO
| Title: | Fenpyroximate_E_CONF40_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346303 |
| 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 | 1.372506 |
| O1 | C9 | 1.336043 |
| O2 | N7 | 1.363801 |
| O2 | C16 | 1.412344 |
| O3 | C27 | 1.326354 |
| O3 | H46 | 0.969618 |
| O4 | C27 | 1.208728 |
| N5 | N6 | 1.339141 |
| N5 | C12 | 1.443219 |
| N5 | C9 | 1.338590 |
| N6 | C10 | 1.313086 |
| N7 | C13 | 1.272335 |
| C8 | C9 | 1.390179 |
| C8 | C13 | 1.446756 |
| C8 | C10 | 1.419116 |
| C10 | C11 | 1.486942 |
| C11 | H28 | 1.089037 |
| C11 | H30 | 1.090872 |
| C11 | H29 | 1.091620 |
| C12 | H32 | 1.085713 |
| C12 | H33 | 1.089681 |
| C12 | H31 | 1.087928 |
| C13 | H34 | 1.085101 |
| C14 | C18 | 1.392498 |
| C14 | C17 | 1.391537 |
| C14 | C16 | 1.498705 |
| C15 | C22 | 1.386266 |
| C15 | C23 | 1.388468 |
| C16 | H36 | 1.096837 |
| C16 | H35 | 1.094994 |
| C17 | H37 | 1.083297 |
| C17 | C20 | 1.383270 |
| C18 | H38 | 1.081880 |
| C18 | C21 | 1.384083 |
| C19 | C20 | 1.393955 |
| C19 | C21 | 1.392890 |
| C19 | C27 | 1.480940 |
| C20 | H39 | 1.081360 |
| C21 | H40 | 1.082028 |
| C22 | H41 | 1.082046 |
| C22 | C24 | 1.389946 |
| C23 | H42 | 1.082681 |
| C23 | C25 | 1.384936 |
| C24 | H43 | 1.082365 |
| C24 | C26 | 1.386570 |
| C25 | H44 | 1.082416 |
| C25 | C26 | 1.389378 |
| C26 | H45 | 1.081970 |
Solvation input
| CPCM Dielectric | -0.03566839Eh |
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 | -1238.79159180 | Eh |
| Nuclear Repulsion | 2453.94007020 | Eh |
| Electronic Energy | -3692.73166200 | Eh |
| One Electron Energy | -6564.65366204 | Eh |
| Two Electron Energy | 2871.92200004 | Eh |
| Potential Energy | -2472.41655708 | Eh |
| Kinetic Energy | 1233.62496529 | Eh |
| Virial Ratio | 2.00418817 | |
| Dispersion correction | -0.025789434 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.06609 | -10.29452 | -0.22844 |
| y | -0.10071 | -0.22036 | -0.32107 |
| z | -5.13639 | 3.61601 | -1.52038 |
| μ [Debye] | 3.99218 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1238.7915918 | Eh |
| Final Single Point Energy | -1238.81738123 | |
| CPCM Dielectric | -0.03566839 | Eh |
| Nuclear Repulsion | 2453.9400702 | Eh |
| Dispersion correction | -0.025789434 | Eh |
Report data
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