Title: | /Benzylpyridinium/DFT pOEt_BP_2 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197799 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Ieritano, Christian |
Formula: | C14H16NO |
Calculation type: | Geometry optimization |
Method: |
Multiplicity | 1 |
Charge | 1 |
Atom1 | Atom2 | Distance |
---|---|---|
C1 | C2 | 1.401037 |
C1 | C6 | 1.395743 |
C1 | O25 | 1.335646 |
C2 | C3 | 1.374985 |
C2 | H7 | 1.081691 |
C3 | C4 | 1.397630 |
C3 | H8 | 1.084837 |
C4 | C11 | 1.490860 |
C4 | C5 | 1.388666 |
C5 | C6 | 1.385695 |
C5 | H9 | 1.084772 |
C6 | H10 | 1.079846 |
C11 | N24 | 1.512422 |
C11 | H12 | 1.089680 |
C11 | H13 | 1.089374 |
C14 | C16 | 1.372172 |
C14 | N24 | 1.344274 |
C14 | H17 | 1.081531 |
C15 | C18 | 1.378632 |
C15 | N24 | 1.337811 |
C15 | H19 | 1.080484 |
C16 | C20 | 1.389437 |
C16 | H21 | 1.080562 |
C18 | C20 | 1.383782 |
C18 | H22 | 1.080532 |
C20 | H23 | 1.082177 |
O25 | C26 | 1.430260 |
C26 | C29 | 1.514202 |
C26 | H27 | 1.093119 |
C26 | H28 | 1.088172 |
C29 | H30 | 1.090348 |
C29 | H31 | 1.090314 |
C29 | H32 | 1.089407 |
Value | Units | |
---|---|---|
Total Energy | -672.91570112 | Eh |
Nuclear Repulsion | 1020.45631198 | Eh |
Electronic Energy | -1693.37201311 | Eh |
One Electron Energy | -2918.86362143 | Eh |
Two Electron Energy | 1225.49160832 | Eh |
Potential Energy | -1342.76907145 | Eh |
Kinetic Energy | 669.85337033 | Eh |
Virial Ratio | 2.00457164 | |
Dispersion correction | -0.012164024 | Eh |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -8.12698 | 11.75928 | 3.63230 |
y | -0.90284 | 0.99775 | 0.09491 |
z | -3.62868 | 3.01933 | -0.60936 |
μ [Debye] | 9.36470 |
Total Energy | -672.91570112 | Eh |
Nuclear Repulsion | 1020.45631198 | Eh |
Zero point vibrational energy | 0.27561841 | Eh |
Dispersion correction | -0.012164024 | Eh |