Title: | /Benzylpyridinium/DFT pOiPr_BP_2 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197796 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Ieritano, Christian |
Formula: | C15H18NO |
Calculation type: | Geometry optimization Minimum |
Method: |
Multiplicity | 1 |
Charge | 1 |
Atom1 | Atom2 | Distance |
---|---|---|
C1 | C2 | 1.401691 |
C1 | C6 | 1.396659 |
C1 | O25 | 1.333745 |
C2 | C3 | 1.374903 |
C2 | H7 | 1.081703 |
C3 | C4 | 1.397617 |
C3 | H8 | 1.084895 |
C4 | C11 | 1.490392 |
C4 | C5 | 1.388793 |
C5 | C6 | 1.385583 |
C5 | H9 | 1.084811 |
C6 | H10 | 1.079666 |
C11 | N24 | 1.513019 |
C11 | H12 | 1.089642 |
C11 | H13 | 1.089434 |
C14 | C16 | 1.372142 |
C14 | N24 | 1.344230 |
C14 | H17 | 1.081559 |
C15 | C18 | 1.378754 |
C15 | N24 | 1.337700 |
C15 | H19 | 1.080510 |
C16 | C20 | 1.389504 |
C16 | H21 | 1.080568 |
C18 | C20 | 1.383711 |
C18 | H22 | 1.080531 |
C20 | H23 | 1.082184 |
O25 | C26 | 1.441144 |
C26 | C28 | 1.518037 |
C26 | C32 | 1.513763 |
C26 | H27 | 1.094484 |
C28 | H31 | 1.090441 |
C28 | H29 | 1.090150 |
C28 | H30 | 1.090113 |
C32 | H33 | 1.090350 |
C32 | H35 | 1.089906 |
C32 | H34 | 1.089198 |
Value | Units | |
---|---|---|
Total Energy | -712.23860476 | Eh |
Nuclear Repulsion | 1128.67552611 | Eh |
Electronic Energy | -1840.91413086 | Eh |
One Electron Energy | -3186.65887464 | Eh |
Two Electron Energy | 1345.74474377 | Eh |
Potential Energy | -1421.19770945 | Eh |
Kinetic Energy | 708.95910470 | Eh |
Virial Ratio | 2.00462580 | |
Dispersion correction | -0.013732174 | Eh |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -13.64848 | 17.81573 | 4.16726 |
y | 0.46239 | -0.26520 | 0.19720 |
z | -3.03927 | 2.46614 | -0.57313 |
μ [Debye] | 10.70377 |
Total Energy | -712.23860476 | Eh |
Nuclear Repulsion | 1128.67552611 | Eh |
Zero point vibrational energy | 0.30344472 | Eh |
Dispersion correction | -0.013732174 | Eh |