GENERAL INFO

Title: /BenzylAlcohol_Alkene_Complex/DLPNO-CCSDT Benzylium_OH_Isopropylene_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197822
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 C6 1.426819
C1 C2 1.425178
C1 O11 1.290879
C2 C3 1.348159
C2 H7 1.081179
C3 C4 1.445515
C3 H8 1.083173
C4 C5 1.444575
C4 C13 1.347041
C5 C6 1.349190
C5 H9 1.083249
C6 H10 1.081925
O11 H12 0.988984
C13 H15 1.083476
C13 H14 1.083458
C16 C17 1.331844
C16 H24 1.085631
C16 H19 1.083649
C17 C20 1.493790
C17 H18 1.087541
C20 H21 1.092934
C20 H22 1.091456
C20 H23 1.090633

Total SCF energy

Value Units
Total Energy -461.02386047 Eh
Nuclear Repulsion 557.09484271 Eh
Electronic Energy -1018.11870318 Eh
One Electron Energy -1715.89678738 Eh
Two Electron Energy 697.77808420 Eh
Potential Energy -921.65418533 Eh
Kinetic Energy 460.63032485 Eh
Virial Ratio 2.00085434
DLPNO-CCSD(T) CCSD Energy -462.90468679 Eh
DLPNO-CCSD(T) CCSD(T) Energy -462.9899644
T1 diagnostic 0.013149158

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -7.69532 9.71384 2.01853
y -4.99688 4.20265 -0.79423
z 0.32311 -0.34823 -0.02512
μ [Debye] 5.51393

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -461.02386047 Eh
Nuclear Repulsion 557.09484271 Eh
DLPNO-CCSD(T) CCSD Energy -462.90468679 Eh
DLPNO-CCSD(T) CCSD(T) Energy -462.9899644

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