GENERAL INFO

Title: /Proton_Transfer_Transition_States/DLPNO-CCSDT pOtBu_Ei_TS_CCSDT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197777
Program: Orca 4.2.1 - RELEASE
Author: Ieritano, Christian
Formula: C11H15O
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 C6 1.456766
C1 C2 1.456111
C1 O14 1.240739
C2 C3 1.339415
C2 H7 1.081768
C3 C4 1.454164
C3 H8 1.083682
C4 C5 1.453849
C4 C11 1.339899
C5 C6 1.339653
C5 H9 1.083711
C6 H10 1.082451
C11 H13 1.082890
C11 H12 1.082876
C15 C24 1.471836
C15 C20 1.471589
C15 C16 1.405193
C16 H19 1.188339
C16 H17 1.085909
C16 H18 1.085233
C20 H23 1.098829
C20 H22 1.088878
C20 H21 1.087402
C24 H27 1.097631
C24 H26 1.090782
C24 H25 1.086205

Total SCF energy

Value Units
Total Energy -500.05513959 Eh
Nuclear Repulsion 636.51565272 Eh
Electronic Energy -1136.57079232 Eh
One Electron Energy -1927.32760542 Eh
Two Electron Energy 790.75681311 Eh
Potential Energy -999.74795019 Eh
Kinetic Energy 499.69281059 Eh
Virial Ratio 2.00072510
DLPNO-CCSD(T) CCSD Energy -502.11874947 Eh
DLPNO-CCSD(T) CCSD(T) Energy -502.21103546
T1 diagnostic 0.014049635

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 12.75408 -10.73648 2.01760
y -1.28128 1.15563 -0.12565
z 0.53069 -0.61252 -0.08182
μ [Debye] 5.14247

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -500.05513959 Eh
Final Single Point Energy -502.21103546
Nuclear Repulsion 636.51565272 Eh
DLPNO-CCSD(T) CCSD Energy -502.11874947 Eh
DLPNO-CCSD(T) CCSD(T) Energy -502.21103546

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