GENERAL INFO
| Title: | Fenpyroximate_Z_CONF15_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346191 |
| 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 | 1.317169 |
| O1 | C8 | 1.460934 |
| O2 | C15 | 1.340976 |
| O2 | C26 | 1.380313 |
| O3 | C22 | 1.409600 |
| O3 | N7 | 1.378214 |
| O4 | C12 | 1.212128 |
| N5 | C15 | 1.337051 |
| N5 | C25 | 1.443575 |
| N5 | N6 | 1.340313 |
| N6 | C16 | 1.317080 |
| N7 | C24 | 1.273743 |
| C8 | C9 | 1.521891 |
| C8 | C11 | 1.521724 |
| C8 | C10 | 1.521772 |
| C9 | H32 | 1.089410 |
| C9 | H34 | 1.091141 |
| C9 | H33 | 1.091097 |
| C10 | H35 | 1.088056 |
| C10 | H36 | 1.091011 |
| C10 | H37 | 1.090416 |
| C11 | H38 | 1.090901 |
| C11 | H40 | 1.087848 |
| C11 | H39 | 1.090488 |
| C12 | C13 | 1.485097 |
| C13 | C19 | 1.393566 |
| C13 | C18 | 1.392921 |
| C14 | C15 | 1.384786 |
| C14 | C24 | 1.440286 |
| C14 | C16 | 1.414685 |
| C16 | C23 | 1.485927 |
| C17 | C21 | 1.392850 |
| C17 | C20 | 1.390777 |
| C17 | C22 | 1.504431 |
| C18 | C20 | 1.385504 |
| C18 | H41 | 1.080939 |
| C19 | C21 | 1.382096 |
| C19 | H42 | 1.081690 |
| C20 | H43 | 1.081823 |
| C21 | H44 | 1.083477 |
| C22 | H46 | 1.092689 |
| C22 | H45 | 1.094207 |
| C23 | H47 | 1.090640 |
| C23 | H48 | 1.088530 |
| C23 | H49 | 1.090749 |
| C24 | H50 | 1.089689 |
| C25 | H51 | 1.085554 |
| C25 | H53 | 1.089160 |
| C25 | H52 | 1.086494 |
| C26 | C28 | 1.386935 |
| C26 | C27 | 1.385305 |
| C27 | C29 | 1.389183 |
| C27 | H54 | 1.082607 |
| C28 | H55 | 1.082618 |
| C28 | C30 | 1.386009 |
| C29 | C31 | 1.386886 |
| C29 | H56 | 1.082042 |
| C30 | C31 | 1.389456 |
| C30 | H57 | 1.081989 |
| C31 | H58 | 1.081677 |
Solvation input
| CPCM Dielectric | -0.04234210Eh |
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 | -1396.04691733 | Eh |
| Nuclear Repulsion | 3072.26216257 | Eh |
| Electronic Energy | -4468.30907990 | Eh |
| One Electron Energy | -8009.99279129 | Eh |
| Two Electron Energy | 3541.68371139 | Eh |
| Potential Energy | -2786.07242375 | Eh |
| Kinetic Energy | 1390.02550642 | Eh |
| Virial Ratio | 2.00433187 | |
| Dispersion correction | -0.033273239 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.43530 | -22.43010 | 0.00521 |
| y | -5.61661 | 5.29080 | -0.32581 |
| z | 13.26656 | -12.18670 | 1.07986 |
| μ [Debye] | 2.86702 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1396.04691733 | Eh |
| Final Single Point Energy | -1396.08019057 | |
| CPCM Dielectric | -0.0423421 | Eh |
| Nuclear Repulsion | 3072.26216257 | Eh |
| Dispersion correction | -0.033273239 | Eh |
Report data
This HTML file
