GENERAL INFO
| Title: | Fenpyroximate_Z_CONF99_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346167 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H27N3O4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C12 | 1.317595 |
| O1 | C8 | 1.463522 |
| O2 | C26 | 1.381294 |
| O2 | C15 | 1.341085 |
| O3 | C22 | 1.410464 |
| O3 | N7 | 1.377231 |
| O4 | C12 | 1.212178 |
| N5 | N6 | 1.340358 |
| N5 | C15 | 1.337230 |
| N5 | C25 | 1.443378 |
| N6 | C16 | 1.317142 |
| N7 | C24 | 1.273860 |
| C8 | C10 | 1.521380 |
| C8 | C11 | 1.522089 |
| C8 | C9 | 1.521163 |
| C9 | H33 | 1.090922 |
| C9 | H34 | 1.088065 |
| C9 | H32 | 1.090407 |
| C10 | H35 | 1.091013 |
| C10 | H37 | 1.091175 |
| C10 | H36 | 1.089521 |
| C11 | H40 | 1.091484 |
| C11 | H38 | 1.087581 |
| C11 | H39 | 1.090462 |
| C12 | C13 | 1.485024 |
| C13 | C19 | 1.392559 |
| C13 | C18 | 1.393540 |
| C14 | C16 | 1.414110 |
| C14 | C24 | 1.440198 |
| C14 | C15 | 1.384140 |
| C16 | C23 | 1.486010 |
| C17 | C20 | 1.391821 |
| C17 | C21 | 1.391638 |
| C17 | C22 | 1.503310 |
| C18 | C20 | 1.384655 |
| C18 | H41 | 1.081052 |
| C19 | H42 | 1.081645 |
| C19 | C21 | 1.383242 |
| C20 | H43 | 1.082196 |
| C21 | H44 | 1.083337 |
| C22 | H45 | 1.092710 |
| C22 | H46 | 1.093952 |
| C23 | H49 | 1.088546 |
| C23 | H48 | 1.090748 |
| C23 | H47 | 1.090668 |
| C24 | H50 | 1.089827 |
| C25 | H52 | 1.085719 |
| C25 | H53 | 1.089156 |
| C25 | H51 | 1.086191 |
| C26 | C27 | 1.387248 |
| C26 | C28 | 1.385641 |
| C27 | H54 | 1.082702 |
| C27 | C29 | 1.386059 |
| C28 | H55 | 1.082371 |
| C28 | C30 | 1.389688 |
| C29 | H56 | 1.081947 |
| C29 | C31 | 1.389080 |
| C30 | H57 | 1.082059 |
| C30 | C31 | 1.386218 |
| C31 | H58 | 1.081968 |
Solvation input
| CPCM Dielectric | -0.04286212Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1396.04645266 | Eh |
| Nuclear Repulsion | 3089.63668823 | Eh |
| Electronic Energy | -4485.68314088 | Eh |
| One Electron Energy | -8044.75439662 | Eh |
| Two Electron Energy | 3559.07125574 | Eh |
| Potential Energy | -2786.07232793 | Eh |
| Kinetic Energy | 1390.02587528 | Eh |
| Virial Ratio | 2.00433127 | |
| Dispersion correction | -0.034030969 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.05998 | -21.07425 | -0.01428 |
| y | -10.70873 | 9.81785 | -0.89088 |
| z | -7.75929 | 6.74528 | -1.01400 |
| μ [Debye] | 3.43102 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1396.04645266 | Eh |
| Final Single Point Energy | -1396.08048363 | |
| CPCM Dielectric | -0.04286212 | Eh |
| Nuclear Repulsion | 3089.63668823 | Eh |
| Dispersion correction | -0.034030969 | Eh |
Report data
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