GENERAL INFO
| Title: | Fenpyroximate_Z_CONF69_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346172 |
| 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 | C8 | 1.463420 |
| O1 | C12 | 1.317990 |
| O2 | C15 | 1.340548 |
| O2 | C26 | 1.381258 |
| O3 | N7 | 1.377278 |
| O3 | C22 | 1.410481 |
| O4 | C12 | 1.212396 |
| N5 | C15 | 1.337525 |
| N5 | N6 | 1.340525 |
| N5 | C25 | 1.444056 |
| N6 | C16 | 1.317390 |
| N7 | C24 | 1.274003 |
| C8 | C11 | 1.521536 |
| C8 | C10 | 1.521784 |
| C8 | C9 | 1.521731 |
| C9 | H32 | 1.090619 |
| C9 | H34 | 1.087609 |
| C9 | H33 | 1.090258 |
| C10 | H36 | 1.087885 |
| C10 | H35 | 1.090763 |
| C10 | H37 | 1.090303 |
| C11 | H38 | 1.091193 |
| C11 | H39 | 1.089440 |
| C11 | H40 | 1.091112 |
| C12 | C13 | 1.485039 |
| C13 | C18 | 1.392505 |
| C13 | C19 | 1.393199 |
| C14 | C16 | 1.414011 |
| C14 | C24 | 1.439998 |
| C14 | C15 | 1.384034 |
| C16 | C23 | 1.486304 |
| C17 | C22 | 1.503673 |
| C17 | C20 | 1.391910 |
| C17 | C21 | 1.391796 |
| C18 | C20 | 1.383487 |
| C18 | H41 | 1.081819 |
| C19 | C21 | 1.384857 |
| C19 | H42 | 1.081193 |
| C20 | H43 | 1.083568 |
| C21 | H44 | 1.082141 |
| C22 | H45 | 1.094044 |
| C22 | H46 | 1.092412 |
| C23 | H49 | 1.090993 |
| C23 | H47 | 1.090767 |
| C23 | H48 | 1.088554 |
| C24 | H50 | 1.089970 |
| C25 | H52 | 1.089527 |
| C25 | H51 | 1.086150 |
| C25 | H53 | 1.086121 |
| C26 | C27 | 1.386895 |
| C26 | C28 | 1.385875 |
| C27 | H54 | 1.082995 |
| C27 | C29 | 1.386273 |
| C28 | H55 | 1.082452 |
| C28 | C30 | 1.389613 |
| C29 | H56 | 1.082022 |
| C29 | C31 | 1.389274 |
| C30 | H57 | 1.081973 |
| C30 | C31 | 1.386342 |
| C31 | H58 | 1.082006 |
Solvation input
| CPCM Dielectric | -0.04284092Eh |
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 | -1396.04638138 | Eh |
| Nuclear Repulsion | 3093.75189301 | Eh |
| Electronic Energy | -4489.79827439 | Eh |
| One Electron Energy | -8053.00809031 | Eh |
| Two Electron Energy | 3563.20981593 | Eh |
| Potential Energy | -2786.06404089 | Eh |
| Kinetic Energy | 1390.01765951 | Eh |
| Virial Ratio | 2.00433715 | |
| Dispersion correction | -0.034109962 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.44726 | -21.42056 | 0.02671 |
| y | -6.97945 | 6.54697 | -0.43248 |
| z | 11.51169 | -10.27528 | 1.23641 |
| μ [Debye] | 3.33011 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1396.04638138 | Eh |
| Final Single Point Energy | -1396.08049134 | |
| CPCM Dielectric | -0.04284092 | Eh |
| Nuclear Repulsion | 3093.75189301 | Eh |
| Dispersion correction | -0.034109962 | Eh |
Report data
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