GENERAL INFO

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)

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

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

Total SCF energy

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

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

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

Frontier orbitals

All Homo/Lumo range:

Final results

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

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