GENERAL INFO

Title: /BenzylAlcohol_Alkene_Complex/DLPNO-CCSDT Benzylium_OH_Isopropylene_4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197821
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 1.426886
C1 C2 1.425376
C1 O11 1.290904
C2 C3 1.348104
C2 H7 1.081163
C3 C4 1.445542
C3 H8 1.083160
C4 C5 1.444598
C4 C13 1.347014
C5 C6 1.349257
C5 H9 1.083248
C6 H10 1.081711
O11 H12 0.989519
C13 H15 1.083464
C13 H14 1.083455
C16 C19 1.332395
C16 H17 1.085281
C16 H18 1.083837
C19 C20 1.493396
C19 H24 1.088140
C20 H23 1.092078
C20 H21 1.091660
C20 H22 1.089423

Total SCF energy

Value Units
Total Energy -461.02445068 Eh
Nuclear Repulsion 551.75466719 Eh
Electronic Energy -1012.77911788 Eh
One Electron Energy -1705.33950855 Eh
Two Electron Energy 692.56039067 Eh
Potential Energy -921.65286980 Eh
Kinetic Energy 460.62841912 Eh
Virial Ratio 2.00085976
DLPNO-CCSD(T) CCSD Energy -462.9045661 Eh
DLPNO-CCSD(T) CCSD(T) Energy -462.98978933
T1 diagnostic 0.013157397

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -8.88288 11.13990 2.25702
y -2.16642 1.55362 -0.61280
z -1.20458 0.95402 -0.25056
μ [Debye] 5.97860

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -461.02445068 Eh
Final Single Point Energy -462.98978933
Nuclear Repulsion 551.75466719 Eh
DLPNO-CCSD(T) CCSD Energy -462.9045661 Eh
DLPNO-CCSD(T) CCSD(T) Energy -462.98978933

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