GENERAL INFO

Title: /Proton_Transfer_Transition_States/DLPNO-CCSDT pOiPr_Ei_TS_CCSDT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197778
Program: Orca 4.2.1 - RELEASE
Author: Ieritano, Christian
Formula: C10H13O
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 1.455528
C1 C6 1.455453
C1 O14 1.241522
C2 C3 1.339785
C2 H7 1.082059
C3 C4 1.453782
C3 H8 1.083692
C4 C5 1.453804
C4 C11 1.340095
C5 C6 1.339766
C5 H9 1.083697
C6 H10 1.081979
C11 H12 1.082919
C11 H13 1.082905
C15 C21 1.454549
C15 C17 1.401486
C15 H16 1.087473
C17 H20 1.167579
C17 H19 1.085367
C17 H18 1.085341
C21 H24 1.101937
C21 H23 1.089609
C21 H22 1.086768

Total SCF energy

Value Units
Total Energy -460.98876329 Eh
Nuclear Repulsion 549.26479506 Eh
Electronic Energy -1010.25355835 Eh
One Electron Energy -1702.01773996 Eh
Two Electron Energy 691.76418162 Eh
Potential Energy -921.63501754 Eh
Kinetic Energy 460.64625425 Eh
Virial Ratio 2.00074354
DLPNO-CCSD(T) CCSD Energy -462.86522833 Eh
DLPNO-CCSD(T) CCSD(T) Energy -462.94990366
T1 diagnostic 0.014510412

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -9.37019 7.16929 -2.20091
y 0.28335 -0.05303 0.23032
z -1.79688 1.01699 -0.77988
μ [Debye] 5.96389

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -460.98876329 Eh
Nuclear Repulsion 549.26479506 Eh
DLPNO-CCSD(T) CCSD Energy -462.86522833 Eh
DLPNO-CCSD(T) CCSD(T) Energy -462.94990366

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