GENERAL INFO

Title: /Benzylpyridinium/DFT pOEt_BP_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197798
Program: Orca 4.2.1 - RELEASE
Author: Ieritano, Christian
Formula: C14H16NO
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 1.401143
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 -672.91555966 Eh
Nuclear Repulsion 1022.45928502 Eh
Electronic Energy -1695.37484468 Eh
One Electron Energy -2922.82446804 Eh
Two Electron Energy 1227.44962336 Eh
Potential Energy -1342.76833057 Eh
Kinetic Energy 669.85277091 Eh
Virial Ratio 2.00457233
Dispersion correction -0.012174654 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -6.61706 10.18356 3.56649
y 4.04516 -3.53998 0.50518
z -2.86959 2.38909 -0.48049
μ [Debye] 9.23690

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -672.91555966 Eh
Nuclear Repulsion 1022.45928502 Eh
Zero point vibrational energy 0.27573459 Eh
Dispersion correction -0.012174654 Eh

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