GENERAL INFO
| Title: | 4_Bu_beta_elim_mecn_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/305251 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | C18H35N3P |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N2 | 1.454104 |
| C1 | H25 | 1.090196 |
| C1 | H23 | 1.089712 |
| C1 | H24 | 1.086083 |
| N2 | C22 | 1.455012 |
| N2 | C3 | 1.329389 |
| C3 | N4 | 1.357468 |
| C3 | N19 | 1.329682 |
| N4 | C9 | 1.409061 |
| N4 | C5 | 1.408645 |
| C5 | C6 | 1.327916 |
| C5 | H26 | 1.079262 |
| C6 | C7 | 1.494039 |
| C6 | H27 | 1.082070 |
| C7 | C8 | 1.489872 |
| C7 | H28 | 1.095829 |
| C8 | C9 | 1.328377 |
| C8 | H29 | 1.081780 |
| C9 | H30 | 1.080460 |
| P10 | C7 | 1.891632 |
| P10 | C15 | 1.857663 |
| P10 | C11 | 1.848432 |
| C11 | C12 | 1.525987 |
| C11 | H32 | 1.094560 |
| C11 | H31 | 1.094246 |
| C12 | C13 | 1.525119 |
| C12 | H33 | 1.094706 |
| C12 | H34 | 1.094427 |
| C13 | C14 | 1.521802 |
| C13 | H36 | 1.094293 |
| C13 | H35 | 1.094160 |
| C14 | H37 | 1.091506 |
| C14 | H38 | 1.091346 |
| C14 | H39 | 1.090461 |
| C15 | C16 | 1.526764 |
| C15 | H41 | 1.094214 |
| C15 | H40 | 1.093619 |
| C16 | C17 | 1.524420 |
| C16 | H43 | 1.094588 |
| C16 | H42 | 1.094443 |
| C17 | C18 | 1.522047 |
| C17 | H45 | 1.094131 |
| C17 | H44 | 1.094074 |
| C18 | H46 | 1.091603 |
| C18 | H48 | 1.091544 |
| C18 | H47 | 1.090301 |
| N19 | C20 | 1.454750 |
| N19 | C21 | 1.453878 |
| C20 | H49 | 1.090124 |
| C20 | H51 | 1.089942 |
| C20 | H50 | 1.086128 |
| C21 | H54 | 1.090087 |
| C21 | H53 | 1.089539 |
| C21 | H52 | 1.086394 |
| C22 | H56 | 1.090384 |
| C22 | H55 | 1.089711 |
| C22 | H57 | 1.085891 |
Solvation input
| CPCM Dielectric | -0.08198980Eh |
Parameters: |
|
| Epsilon | 36.6000 |
| Refrac | 1.3440 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| N | 1.8600 |
| P | 2.1600 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1209.50758452 | Eh |
| Nuclear Repulsion | 2108.32299722 | Eh |
| Electronic Energy | -3317.83058173 | Eh |
| One Electron Energy | -5817.38588990 | Eh |
| Two Electron Energy | 2499.55530816 | Eh |
| Potential Energy | -2416.31718288 | Eh |
| Kinetic Energy | 1206.80959836 | Eh |
| Virial Ratio | 2.00223564 | |
| MP2 Energy | -1211.52296335 | Eh |
| Dispersion correction | -0.043279422 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.85558 | -12.03981 | -6.18423 |
| y | -8.21581 | 7.16163 | -1.05418 |
| z | 5.17218 | -4.10881 | 1.06336 |
| μ [Debye] | 16.17325 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1209.50758452 | Eh |
| CPCM Dielectric | -0.0819898 | Eh |
| Nuclear Repulsion | 2108.32299722 | Eh |
| MP2 Energy | -1211.52296335 | Eh |
| Dispersion correction | -0.043279422 | Eh |
Report data
This HTML file
