GENERAL INFO

Title: /BenzylAlcohol_Alkene_Complex/DLPNO-CCSDT Benzylium_OH_Ethylene_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197825
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 C6 1.426008
C1 C2 1.424483
C1 O14 1.292517
C2 C3 1.348418
C2 H7 1.081183
C3 C4 1.445120
C3 H8 1.083140
C4 C5 1.444162
C4 C11 1.347386
C5 C6 1.349697
C5 H9 1.083239
C6 H10 1.081814
C11 H12 1.083501
C11 H13 1.083481
O14 H20 0.984774
C15 C18 1.328373
C15 H16 1.084403
C15 H17 1.084096
C18 H19 1.084403
C18 H21 1.084096

Total SCF energy

Value Units
Total Energy -421.96963416 Eh
Nuclear Repulsion 470.57579475 Eh
Electronic Energy -892.54542891 Eh
One Electron Energy -1491.95269333 Eh
Two Electron Energy 599.40726442 Eh
Potential Energy -843.56149290 Eh
Kinetic Energy 421.59185874 Eh
Virial Ratio 2.00089607
DLPNO-CCSD(T) CCSD Energy -423.66498692 Eh
DLPNO-CCSD(T) CCSD(T) Energy -423.74296943
T1 diagnostic 0.013571749

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 4.97373 -6.63379 -1.66006
y -3.24210 2.49984 -0.74226
z 0.00003 -0.00003 0.00000
μ [Debye] 4.62212

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -421.96963416 Eh
Final Single Point Energy -423.74296943
Nuclear Repulsion 470.57579475 Eh
DLPNO-CCSD(T) CCSD Energy -423.66498692 Eh
DLPNO-CCSD(T) CCSD(T) Energy -423.74296943

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