Title: | /Proton_Transfer_Transition_States/DLPNO-CCSDT pOEt_Ei_TS_CCSDT |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197779 |
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 | C2 | 1.450499 |
C1 | C6 | 1.450260 |
C1 | O14 | 1.248577 |
C2 | C3 | 1.341090 |
C2 | H7 | 1.081715 |
C3 | C4 | 1.452172 |
C3 | H8 | 1.083570 |
C4 | C5 | 1.452070 |
C4 | C11 | 1.341145 |
C5 | C6 | 1.341249 |
C5 | H9 | 1.083576 |
C6 | H10 | 1.081816 |
C11 | H12 | 1.082971 |
C11 | H13 | 1.082960 |
C15 | C18 | 1.385124 |
C15 | H17 | 1.083416 |
C15 | H16 | 1.083390 |
C18 | H20 | 1.194934 |
C18 | H21 | 1.084064 |
C18 | H19 | 1.083956 |
Value | Units | |
---|---|---|
Total Energy | -421.91379841 | Eh |
Nuclear Repulsion | 470.26378185 | Eh |
Electronic Energy | -892.17758026 | Eh |
One Electron Energy | -1493.02878578 | Eh |
Two Electron Energy | 600.85120552 | Eh |
Potential Energy | -843.49941714 | Eh |
Kinetic Energy | 421.58561873 | Eh |
Virial Ratio | 2.00077844 | |
DLPNO-CCSD(T) CCSD Energy | -423.6091154 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -423.68744832 | |
T1 diagnostic | 0.015703187 |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 5.76837 | -3.61468 | 2.15369 |
y | -0.00236 | -0.51785 | -0.52021 |
z | 0.02713 | -0.00613 | 0.02100 |
μ [Debye] | 5.63192 |
Total Energy | -421.91379841 | Eh |
Nuclear Repulsion | 470.26378185 | Eh |
DLPNO-CCSD(T) CCSD Energy | -423.6091154 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -423.68744832 |