Title: | /BenzylAlcohol_Alkene_Complex/DLPNO-CCSDT Benzylium_OH_Ethylene_1 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197826 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Ieritano, Christian |
Formula: | C9H11O |
Calculation type: | Single point |
Method: | DLPNO-CCSD(T) |
Multiplicity | 1 |
Charge | 1 |
Atom1 | Atom2 | Distance |
---|---|---|
C1 | C6 | 1.426083 |
C1 | C2 | 1.424500 |
C1 | O11 | 1.292552 |
C2 | C3 | 1.348425 |
C2 | H7 | 1.081215 |
C3 | C4 | 1.445233 |
C3 | H8 | 1.083182 |
C4 | C5 | 1.444311 |
C4 | C13 | 1.347321 |
C5 | C6 | 1.349669 |
C5 | H9 | 1.083277 |
C6 | H10 | 1.081846 |
O11 | H12 | 0.984760 |
C13 | H15 | 1.083522 |
C13 | H14 | 1.083508 |
C16 | C19 | 1.328384 |
C16 | H17 | 1.084446 |
C16 | H18 | 1.084137 |
C19 | H21 | 1.084447 |
C19 | H20 | 1.084137 |
Value | Units | |
---|---|---|
Total Energy | -421.96963227 | Eh |
Nuclear Repulsion | 470.56626270 | Eh |
Electronic Energy | -892.53589497 | Eh |
One Electron Energy | -1491.93353709 | Eh |
Two Electron Energy | 599.39764212 | Eh |
Potential Energy | -843.56009010 | Eh |
Kinetic Energy | 421.59045783 | Eh |
Virial Ratio | 2.00089939 | |
DLPNO-CCSD(T) CCSD Energy | -423.66498525 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -423.74296873 | |
T1 diagnostic | 0.013571668 |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 4.97213 | -6.63216 | -1.66003 |
y | -3.24208 | 2.50052 | -0.74156 |
z | 0.00001 | -0.00001 | 0.00000 |
μ [Debye] | 4.62133 |
Total Energy | -421.96963227 | Eh |
Nuclear Repulsion | 470.5662627 | Eh |
DLPNO-CCSD(T) CCSD Energy | -423.66498525 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -423.74296873 |