Title: | /BenzylAlcohol_Alkene_Complex/DFT Benzylium_OH_tert_butylene_5 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197827 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Ieritano, Christian |
Formula: | C11H15O |
Calculation type: | Geometry optimization Minimum |
Method: |
Multiplicity | 1 |
Charge | 1 |
Atom1 | Atom2 | Distance |
---|---|---|
C1 | C6 | 1.427635 |
C1 | C2 | 1.425982 |
C1 | O14 | 1.289330 |
C2 | C3 | 1.347821 |
C2 | H7 | 1.081173 |
C3 | C4 | 1.445715 |
C3 | H8 | 1.083174 |
C4 | C5 | 1.444924 |
C4 | C11 | 1.346730 |
C5 | C6 | 1.348805 |
C5 | H9 | 1.083253 |
C6 | H10 | 1.081845 |
C11 | H12 | 1.083462 |
C11 | H13 | 1.083431 |
O14 | H19 | 0.994483 |
C15 | C24 | 1.500317 |
C15 | C20 | 1.499760 |
C15 | C16 | 1.337184 |
C16 | H18 | 1.084483 |
C16 | H17 | 1.084430 |
C20 | H22 | 1.092691 |
C20 | H21 | 1.091946 |
C20 | H23 | 1.088577 |
C24 | H27 | 1.093412 |
C24 | H25 | 1.091786 |
C24 | H26 | 1.089704 |
Value | Units | |
---|---|---|
Total Energy | -503.17536615 | Eh |
Nuclear Repulsion | 649.71755808 | Eh |
Electronic Energy | -1152.89292424 | Eh |
One Electron Energy | -1953.61399936 | Eh |
Two Electron Energy | 800.72107512 | Eh |
Potential Energy | -1003.99661540 | Eh |
Kinetic Energy | 500.82124924 | Eh |
Virial Ratio | 2.00470051 | |
Dispersion correction | -0.009703099 | Eh |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 10.94080 | -13.11790 | -2.17710 |
y | -4.00711 | 3.40255 | -0.60456 |
z | -0.33741 | -0.06745 | -0.40486 |
μ [Debye] | 5.83462 |
Total Energy | -503.17536615 | Eh |
Nuclear Repulsion | 649.71755808 | Eh |
Zero point vibrational energy | 0.23312748 | Eh |
Dispersion correction | -0.009703099 | Eh |