GENERAL INFO

Title: /Benzylpyridinium/DLPNO-CCSDT pOEt_BP_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197792
Program: Orca 4.2.1 - RELEASE
Author: Ieritano, Christian
Formula: C14H16NO
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 1.401037
C1 C6 1.395743
C1 O25 1.335646
C2 C3 1.374985
C2 H7 1.081691
C3 C4 1.397630
C3 H8 1.084837
C4 C11 1.490860
C4 C5 1.388666
C5 C6 1.385695
C5 H9 1.084772
C6 H10 1.079846
C11 N24 1.512422
C11 H12 1.089680
C11 H13 1.089374
C14 C16 1.372172
C14 N24 1.344274
C14 H17 1.081531
C15 C18 1.378632
C15 N24 1.337811
C15 H19 1.080484
C16 C20 1.389437
C16 H21 1.080562
C18 C20 1.383782
C18 H22 1.080532
C20 H23 1.082177
O25 C26 1.430260
C26 C29 1.514202
C26 H27 1.093119
C26 H28 1.088172
C29 H30 1.090348
C29 H31 1.090314
C29 H32 1.089407

Total SCF energy

Value Units
Total Energy -668.82060580 Eh
Nuclear Repulsion 1019.94247584 Eh
Electronic Energy -1688.76308164 Eh
One Electron Energy -2915.81153202 Eh
Two Electron Energy 1227.04845038 Eh
Potential Energy -1337.07487365 Eh
Kinetic Energy 668.25426785 Eh
Virial Ratio 2.00084749
DLPNO-CCSD(T) CCSD Energy -671.54053233 Eh
DLPNO-CCSD(T) CCSD(T) Energy -671.66849731
T1 diagnostic 0.011138697

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -8.12698 11.90408 3.77710
y -0.90284 0.96665 0.06381
z -3.62868 2.97645 -0.65224
μ [Debye] 9.74405

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -668.8206058 Eh
Nuclear Repulsion 1019.94247584 Eh
DLPNO-CCSD(T) CCSD Energy -671.54053233 Eh
DLPNO-CCSD(T) CCSD(T) Energy -671.66849731

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