Title: | /BenzylAlcohol_Alkene_Complex/DFT Benzylium_OH_Isoproylene_5 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197830 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Ieritano, Christian |
Formula: | C10H13O |
Calculation type: | Geometry optimization Minimum |
Method: |
Multiplicity | 1 |
Charge | 1 |
Atom1 | Atom2 | Distance |
---|---|---|
C1 | C6 | 1.426435 |
C1 | C2 | 1.425075 |
C1 | O14 | 1.290928 |
C2 | C3 | 1.348206 |
C2 | H7 | 1.081177 |
C3 | C4 | 1.445481 |
C3 | H8 | 1.083165 |
C4 | C5 | 1.444508 |
C4 | C11 | 1.347132 |
C5 | C6 | 1.349192 |
C5 | H9 | 1.083232 |
C6 | H10 | 1.081533 |
C11 | H12 | 1.083471 |
C11 | H13 | 1.083468 |
O14 | H20 | 0.987729 |
C15 | C21 | 1.494899 |
C15 | C17 | 1.331305 |
C15 | H16 | 1.088545 |
C17 | H18 | 1.085501 |
C17 | H19 | 1.083207 |
C21 | H23 | 1.093245 |
C21 | H24 | 1.091863 |
C21 | H22 | 1.089498 |
Value | Units | |
---|---|---|
Total Energy | -463.85047846 | Eh |
Nuclear Repulsion | 554.81675396 | Eh |
Electronic Energy | -1018.66723242 | Eh |
One Electron Energy | -1712.72818072 | Eh |
Two Electron Energy | 694.06094830 | Eh |
Potential Energy | -925.56381230 | Eh |
Kinetic Energy | 461.71333384 | Eh |
Virial Ratio | 2.00462873 | |
Dispersion correction | -0.007741534 | Eh |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -7.32252 | 9.26216 | 1.93964 |
y | -5.40895 | 5.02180 | -0.38715 |
z | -1.70048 | 1.68241 | -0.01807 |
μ [Debye] | 5.02763 |
Total Energy | -463.85047846 | Eh |
Nuclear Repulsion | 554.81675396 | Eh |
Zero point vibrational energy | 0.20503179 | Eh |
Dispersion correction | -0.007741534 | Eh |