GENERAL INFO

Title: /Benzylpyridinium/DFT pOEt_BP_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197800
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 1.401046
C1 C6 1.394958
C1 O25 1.334979
C2 C3 1.374655
C2 H7 1.081687
C3 C4 1.398274
C3 H8 1.084804
C4 C11 1.491131
C4 C5 1.388121
C5 C6 1.386484
C5 H9 1.084736
C6 H10 1.079886
C11 N24 1.511912
C11 H12 1.089684
C11 H13 1.089324
C14 C16 1.372232
C14 N24 1.344202
C14 H17 1.081495
C15 C18 1.378574
C15 N24 1.337926
C15 H19 1.080474
C16 C20 1.389377
C16 H21 1.080544
C18 C20 1.383871
C18 H22 1.080509
C20 H23 1.082153
O25 C26 1.428710
C26 C29 1.508192
C26 H28 1.094552
C26 H27 1.094296
C29 H30 1.089865
C29 H32 1.089405
C29 H31 1.089308

Total SCF energy

Value Units
Total Energy -672.91782341 Eh
Nuclear Repulsion 1013.42824117 Eh
Electronic Energy -1686.34606458 Eh
One Electron Energy -2904.84509564 Eh
Two Electron Energy 1218.49903106 Eh
Potential Energy -1342.77279120 Eh
Kinetic Energy 669.85496779 Eh
Virial Ratio 2.00457242
Dispersion correction -0.011694399 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -8.98070 12.71345 3.73275
y 1.64835 -1.33287 0.31548
z -2.12034 1.62222 -0.49812
μ [Debye] 9.60553

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -672.91782341 Eh
Nuclear Repulsion 1013.42824117 Eh
Zero point vibrational energy 0.27544784 Eh
Dispersion correction -0.011694399 Eh

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