GENERAL INFO

Title: /Benzylpyridinium/DLPNO-CCSDT pOiPr_BP_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197789
Program: Orca 4.2.1 - RELEASE
Author: Ieritano, Christian
Formula: C15H18NO
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 1.401691
C1 C6 1.396659
C1 O25 1.333745
C2 C3 1.374903
C2 H7 1.081703
C3 C4 1.397617
C3 H8 1.084895
C4 C11 1.490392
C4 C5 1.388793
C5 C6 1.385583
C5 H9 1.084811
C6 H10 1.079666
C11 N24 1.513019
C11 H12 1.089642
C11 H13 1.089434
C14 C16 1.372142
C14 N24 1.344230
C14 H17 1.081559
C15 C18 1.378754
C15 N24 1.337700
C15 H19 1.080510
C16 C20 1.389504
C16 H21 1.080568
C18 C20 1.383711
C18 H22 1.080531
C20 H23 1.082184
O25 C26 1.441144
C26 C28 1.518037
C26 C32 1.513763
C26 H27 1.094484
C28 H31 1.090441
C28 H29 1.090150
C28 H30 1.090113
C32 H33 1.090350
C32 H35 1.089906
C32 H34 1.089198

Total SCF energy

Value Units
Total Energy -707.87418393 Eh
Nuclear Repulsion 1128.22469961 Eh
Electronic Energy -1836.09888354 Eh
One Electron Energy -3183.62576781 Eh
Two Electron Energy 1347.52688426 Eh
Potential Energy -1415.15813223 Eh
Kinetic Energy 707.28394829 Eh
Virial Ratio 2.00083451
DLPNO-CCSD(T) CCSD Energy -710.77953638 Eh
DLPNO-CCSD(T) CCSD(T) Energy -710.91480194
T1 diagnostic 0.011013335

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -13.64848 17.97177 4.32329
y 0.46239 -0.29949 0.16290
z -3.03927 2.42580 -0.61346
μ [Debye] 11.10673

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -707.87418393 Eh
Final Single Point Energy -710.91480195
Nuclear Repulsion 1128.22469961 Eh
DLPNO-CCSD(T) CCSD Energy -710.77953638 Eh
DLPNO-CCSD(T) CCSD(T) Energy -710.91480194

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