Title: | /BenzylAlcohol_Alkene_Complex/DLPNO-CCSDT Benzylium_OH_Isopropylene_3 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197822 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Ieritano, Christian |
Formula: | C10H13O |
Calculation type: | Single point |
Method: | DLPNO-CCSD(T) |
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 | -461.02386047 | Eh |
Nuclear Repulsion | 557.09484271 | Eh |
Electronic Energy | -1018.11870318 | Eh |
One Electron Energy | -1715.89678738 | Eh |
Two Electron Energy | 697.77808420 | Eh |
Potential Energy | -921.65418533 | Eh |
Kinetic Energy | 460.63032485 | Eh |
Virial Ratio | 2.00085434 | |
DLPNO-CCSD(T) CCSD Energy | -462.90468679 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -462.9899644 | |
T1 diagnostic | 0.013149158 |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -7.69532 | 9.71384 | 2.01853 |
y | -4.99688 | 4.20265 | -0.79423 |
z | 0.32311 | -0.34823 | -0.02512 |
μ [Debye] | 5.51393 |
Total Energy | -461.02386047 | Eh |
Nuclear Repulsion | 557.09484271 | Eh |
DLPNO-CCSD(T) CCSD Energy | -462.90468679 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -462.9899644 |