GENERAL INFO

Title: /Benzylpyridinium/DLPNO-CCSDT pOEt_BP_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197791
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 1.401143
C1 C6 1.395635
C1 O25 1.335528
C2 C3 1.374873
C2 H7 1.081677
C3 C4 1.397697
C3 H8 1.084855
C4 C11 1.490860
C4 C5 1.388548
C5 C6 1.385772
C5 H9 1.084748
C6 H10 1.079853
C11 N24 1.512293
C11 H12 1.089665
C11 H13 1.089371
C14 C16 1.372222
C14 N24 1.344187
C14 H17 1.081522
C15 C18 1.378644
C15 N24 1.337811
C15 H19 1.080509
C16 C20 1.389374
C16 H21 1.080560
C18 C20 1.383871
C18 H22 1.080520
C20 H23 1.082181
O25 C26 1.429821
C26 C29 1.514393
C26 H28 1.092896
C26 H27 1.088158
C29 H32 1.090466
C29 H30 1.090326
C29 H31 1.089523

Total SCF energy

Value Units
Total Energy -668.82046122 Eh
Nuclear Repulsion 1022.01357811 Eh
Electronic Energy -1690.83403934 Eh
One Electron Energy -2919.90773180 Eh
Two Electron Energy 1229.07369246 Eh
Potential Energy -1337.07530949 Eh
Kinetic Energy 668.25484827 Eh
Virial Ratio 2.00084640
DLPNO-CCSD(T) CCSD Energy -671.54034007 Eh
DLPNO-CCSD(T) CCSD(T) Energy -671.66831578
T1 diagnostic 0.011131292

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -6.61706 10.32505 3.70799
y 4.04516 -3.56137 0.48379
z -2.86959 2.33916 -0.53043
μ [Debye] 9.59998

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -668.82046122 Eh
Nuclear Repulsion 1022.01357811 Eh
DLPNO-CCSD(T) CCSD Energy -671.54034007 Eh
DLPNO-CCSD(T) CCSD(T) Energy -671.66831578

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