GENERAL INFO

Title: /Benzylpyridinium/DFT pOtBu_BP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197794
Program: Orca 4.2.1 - RELEASE
Author: Ieritano, Christian
Formula: C16H20NO
Calculation type: Geometry optimization Minimum
Method:

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 1.404614
C1 C6 1.397190
C1 O25 1.332352
C2 C3 1.374004
C2 H7 1.081639
C3 C4 1.397414
C3 H8 1.084882
C4 C11 1.490037
C4 C5 1.387883
C5 C6 1.385977
C5 H9 1.084823
C6 H10 1.076739
C11 N24 1.512952
C11 H12 1.089708
C11 H13 1.089353
C14 C16 1.372235
C14 N24 1.344051
C14 H17 1.081468
C15 C18 1.378616
C15 N24 1.337753
C15 H19 1.080530
C16 C20 1.389347
C16 H21 1.080512
C18 C20 1.383771
C18 H22 1.080478
C20 H23 1.082118
O25 C26 1.457652
C26 C31 1.524856
C26 C35 1.524290
C26 C27 1.523222
C27 H30 1.089707
C27 H28 1.089667
C27 H29 1.089590
C31 H32 1.090206
C31 H34 1.090050
C31 H33 1.088077
C35 H37 1.090061
C35 H38 1.090034
C35 H36 1.088001

Total SCF energy

Value Units
Total Energy -751.55336216 Eh
Nuclear Repulsion 1255.41950268 Eh
Electronic Energy -2006.97286484 Eh
One Electron Energy -3491.49092632 Eh
Two Electron Energy 1484.51806148 Eh
Potential Energy -1499.57121615 Eh
Kinetic Energy 748.01785399 Eh
Virial Ratio 2.00472650
Dispersion correction -0.016193201 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -17.12806 21.59310 4.46504
y 2.51073 -2.13970 0.37103
z -3.49726 3.01740 -0.47985
μ [Debye] 11.45349

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -751.55336216 Eh
Nuclear Repulsion 1255.41950268 Eh
Zero point vibrational energy 0.33092034 Eh
Dispersion correction -0.016193201 Eh

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