GENERAL INFO

Title: /BenzylAlcohol_Alkene_Complex/DLPNO-CCSDT Benzylium_OH_tert_butylene_5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197817
Program: Orca 4.2.1 - RELEASE
Author: Ieritano, Christian
Formula: C11H15O
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 1.427635
C1 C2 1.425982
C1 O14 1.289330
C2 C3 1.347821
C2 H7 1.081173
C3 C4 1.445715
C3 H8 1.083174
C4 C5 1.444924
C4 C11 1.346730
C5 C6 1.348805
C5 H9 1.083253
C6 H10 1.081845
C11 H12 1.083462
C11 H13 1.083431
O14 H19 0.994483
C15 C24 1.500317
C15 C20 1.499760
C15 C16 1.337184
C16 H18 1.084483
C16 H17 1.084430
C20 H22 1.092691
C20 H21 1.091946
C20 H23 1.088577
C24 H27 1.093412
C24 H25 1.091786
C24 H26 1.089704

Total SCF energy

Value Units
Total Energy -500.07805081 Eh
Nuclear Repulsion 650.41159121 Eh
Electronic Energy -1150.48964201 Eh
One Electron Energy -1953.55424090 Eh
Two Electron Energy 803.06459889 Eh
Potential Energy -999.74366537 Eh
Kinetic Energy 499.66561457 Eh
Virial Ratio 2.00082542
DLPNO-CCSD(T) CCSD Energy -502.1449478 Eh
DLPNO-CCSD(T) CCSD(T) Energy -502.23768406
T1 diagnostic 0.012805724

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 10.94080 -13.41453 -2.47373
y -4.00711 3.29625 -0.71086
z -0.33741 -0.15909 -0.49651
μ [Debye] 6.66281

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -500.07805081 Eh
Nuclear Repulsion 650.41159121 Eh
DLPNO-CCSD(T) CCSD Energy -502.1449478 Eh
DLPNO-CCSD(T) CCSD(T) Energy -502.23768406

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