GENERAL INFO

Title: /Alcohols Benzyl_Alcohol_DLPNO-CCSDT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197849
Program: Orca 4.2.1 - RELEASE
Author: Ieritano, Christian
Formula: C7H7O
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 C2 1.420894
C1 C6 1.419844
C1 O14 1.302539
C2 C3 1.351806
C2 H7 1.083228
C3 C4 1.442322
C3 H8 1.083222
C4 C5 1.443497
C4 C11 1.349355
C5 C6 1.350519
C5 H9 1.083162
C6 H10 1.081256
C11 H13 1.083698
C11 H12 1.083693
O14 H15 0.964096

Total SCF energy

Value Units
Total Energy -343.89504514 Eh
Nuclear Repulsion 336.05086136 Eh
Electronic Energy -679.94590649 Eh
One Electron Energy -1120.96318110 Eh
Two Electron Energy 441.01727461 Eh
Potential Energy -687.49286364 Eh
Kinetic Energy 343.59781850 Eh
Virial Ratio 2.00086504
DLPNO-CCSD(T) CCSD Energy -345.22533354 Eh
DLPNO-CCSD(T) CCSD(T) Energy -345.28840802
T1 diagnostic 0.014424116

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -3.58403 2.65352 -0.93051
y -0.80816 0.19658 -0.61157
z -0.00006 0.00005 -0.00001
μ [Debye] 2.83028

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -343.89504514 Eh
Nuclear Repulsion 336.05086136 Eh
DLPNO-CCSD(T) CCSD Energy -345.22533354 Eh
DLPNO-CCSD(T) CCSD(T) Energy -345.28840802

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