Title: | /BenzylAlcohol_Alkene_Complex/DFT Benzylium_OH_Isopropylene_3 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197832 |
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 | 1.426819 |
C1 | C2 | 1.425178 |
C1 | O11 | 1.290879 |
C2 | C3 | 1.348159 |
C2 | H7 | 1.081179 |
C3 | C4 | 1.445515 |
C3 | H8 | 1.083173 |
C4 | C5 | 1.444575 |
C4 | C13 | 1.347041 |
C5 | C6 | 1.349190 |
C5 | H9 | 1.083249 |
C6 | H10 | 1.081925 |
O11 | H12 | 0.988984 |
C13 | H15 | 1.083476 |
C13 | H14 | 1.083458 |
C16 | C17 | 1.331844 |
C16 | H24 | 1.085631 |
C16 | H19 | 1.083649 |
C17 | C20 | 1.493790 |
C17 | H18 | 1.087541 |
C20 | H21 | 1.092934 |
C20 | H22 | 1.091456 |
C20 | H23 | 1.090633 |
Value | Units | |
---|---|---|
Total Energy | -463.85139431 | Eh |
Nuclear Repulsion | 558.45856377 | Eh |
Electronic Energy | -1022.30995808 | Eh |
One Electron Energy | -1719.97205732 | Eh |
Two Electron Energy | 697.66209924 | Eh |
Potential Energy | -925.58973323 | Eh |
Kinetic Energy | 461.73833892 | Eh |
Virial Ratio | 2.00457630 | |
Dispersion correction | -0.007960252 | Eh |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -7.69532 | 9.43759 | 1.74228 |
y | -4.99688 | 4.33104 | -0.66585 |
z | 0.32311 | -0.33338 | -0.01026 |
μ [Debye] | 4.74097 |
Total Energy | -463.85139431 | Eh |
Nuclear Repulsion | 558.45856377 | Eh |
Zero point vibrational energy | 0.20507247 | Eh |
Dispersion correction | -0.007960252 | Eh |