GENERAL INFO

Title: /Benzylium/DLPNO-CCSDT pOiPr_Benzylium_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197804
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 C2 1.433134
C1 C6 1.430212
C1 O14 1.285037
C2 C3 1.345442
C2 H7 1.081282
C3 C4 1.445373
C3 H8 1.083224
C4 C5 1.443384
C4 C11 1.346440
C5 C6 1.350196
C5 H9 1.083490
C6 H10 1.076916
C11 H12 1.083515
C11 H13 1.083457
O14 C15 1.481629
C15 C17 1.514406
C15 C21 1.514403
C15 H16 1.088108
C17 H18 1.089957
C17 H19 1.089358
C17 H20 1.088842
C21 H24 1.089957
C21 H23 1.089357
C21 H22 1.088845

Total SCF energy

Value Units
Total Energy -461.03790975 Eh
Nuclear Repulsion 591.64073304 Eh
Electronic Energy -1052.67864279 Eh
One Electron Energy -1784.78445280 Eh
Two Electron Energy 732.10581001 Eh
Potential Energy -921.69757813 Eh
Kinetic Energy 460.65966838 Eh
Virial Ratio 2.00082109
DLPNO-CCSD(T) CCSD Energy -462.92296971 Eh
DLPNO-CCSD(T) CCSD(T) Energy -463.00795884
T1 diagnostic 0.013357226

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -7.04432 8.46112 1.41680
y -4.34814 3.75469 -0.59345
z -0.00005 0.00008 0.00003
μ [Debye] 3.90437

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -461.03790975 Eh
Final Single Point Energy -463.00795884
Nuclear Repulsion 591.64073304 Eh
DLPNO-CCSD(T) CCSD Energy -462.92296971 Eh
DLPNO-CCSD(T) CCSD(T) Energy -463.00795884

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