GENERAL INFO

Title: /Benzylium/DLPNO-CCSDT pOtBu_Benzylium_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197802
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 C2 1.435471
C1 C6 1.431979
C1 O14 1.282574
C2 C3 1.344673
C2 H7 1.081194
C3 C4 1.445906
C3 H8 1.083178
C4 C5 1.443880
C4 C11 1.345798
C5 C6 1.349680
C5 H9 1.083481
C6 H10 1.076277
C11 H12 1.083446
C11 H13 1.083381
O14 C15 1.503987
C15 C24 1.519324
C15 C20 1.519287
C15 C16 1.518855
C16 H17 1.089362
C16 H18 1.089241
C16 H19 1.089239
C20 H23 1.089758
C20 H21 1.089756
C20 H22 1.087875
C24 H25 1.089760
C24 H26 1.089759
C24 H27 1.087823

Total SCF energy

Value Units
Total Energy -500.09023468 Eh
Nuclear Repulsion 692.34261920 Eh
Electronic Energy -1192.43285388 Eh
One Electron Energy -2037.18276901 Eh
Two Electron Energy 844.74991513 Eh
Potential Energy -999.77619914 Eh
Kinetic Energy 499.68596446 Eh
Virial Ratio 2.00080905
DLPNO-CCSD(T) CCSD Energy -502.16250805 Eh
DLPNO-CCSD(T) CCSD(T) Energy -502.25511098
T1 diagnostic 0.013022653

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 9.96781 -11.79186 -1.82405
y -3.40022 2.87695 -0.52327
z 0.00511 -0.00325 0.00186
μ [Debye] 4.82338

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -500.09023468 Eh
Nuclear Repulsion 692.3426192 Eh
DLPNO-CCSD(T) CCSD Energy -502.16250805 Eh
DLPNO-CCSD(T) CCSD(T) Energy -502.25511098

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