GENERAL INFO

Title: /BenzylAlcohol_Alkene_Complex/DLPNO-CCSDT Benzylium_OH_Isopropylene_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197823
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 1.426823
C1 C2 1.425183
C1 O11 1.290869
C2 C3 1.348157
C2 H7 1.081178
C3 C4 1.445513
C3 H8 1.083173
C4 C5 1.444574
C4 C13 1.347040
C5 C6 1.349193
C5 H9 1.083250
C6 H10 1.081930
O11 H12 0.988994
C13 H15 1.083476
C13 H14 1.083457
C16 C20 1.493795
C16 C17 1.331846
C16 H24 1.087541
C17 H18 1.085627
C17 H19 1.083647
C20 H22 1.092934
C20 H21 1.091458
C20 H23 1.090633

Total SCF energy

Value Units
Total Energy -461.02385791 Eh
Nuclear Repulsion 557.10215153 Eh
Electronic Energy -1018.12600944 Eh
One Electron Energy -1715.91135085 Eh
Two Electron Energy 697.78534141 Eh
Potential Energy -921.65420665 Eh
Kinetic Energy 460.63034873 Eh
Virial Ratio 2.00085428
DLPNO-CCSD(T) CCSD Energy -462.90468842 Eh
DLPNO-CCSD(T) CCSD(T) Energy -462.98996599
T1 diagnostic 0.013141487

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -7.69594 9.71395 2.01801
y -4.99506 4.20000 -0.79505
z -0.31973 0.34479 0.02506
μ [Debye] 5.51347

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -461.02385791 Eh
Nuclear Repulsion 557.10215153 Eh
DLPNO-CCSD(T) CCSD Energy -462.90468842 Eh
DLPNO-CCSD(T) CCSD(T) Energy -462.98996599

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