GENERAL INFO

Title: constrB18
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484733
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C16H18N
Calculation type: Geometry optimization Restricted
Method: DFT ( wb97x-d3bj )

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 1.439974
C1 C6 1.442870
C1 N27 1.322585
C2 C3 1.349876
C2 H7 1.079717
C3 C4 1.441971
C3 H8 1.084858
C4 C11 1.359861
C4 C5 1.441535
C5 C6 1.349450
C5 H9 1.082556
C6 H10 1.079869
C11 H12 1.088572
C11 C26 1.485378
H13 C26 1.093846
H14 C26 1.089600
C15 C17 1.390950
C15 C26 1.521762
C15 C16 1.392081
C16 C18 1.388065
C16 H19 1.086290
C17 C20 1.388721
C17 H21 1.085348
C18 H23 1.084015
C18 C22 1.390257
C20 H24 1.083897
C20 C22 1.388221
C22 H25 1.083839
N27 C29 1.468765
N27 C28 1.468654
C28 H31 1.091316
C28 H30 1.085795
C28 H32 1.091266
C29 H33 1.085810
C29 H34 1.091330
C29 H35 1.091200

Restrictions in the Geometry Optimization

Total SCF energy

Value Units
Total Energy -675.52395084189084 Eh
Nuclear Repulsion 1070.99958709172483 Eh
Electronic Energy -1746.52356908288016 Eh
One Electron Energy -3018.93816125314834 Eh
Two Electron Energy 1272.41459217026818 Eh
Potential Energy -1347.73284266776864 Eh
Kinetic Energy 672.20889182587780 Eh
Virial Ratio 2.00493159054622

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -1.825248545 2.030121019 0.204872474
y -11.119717064 7.756340089 -3.363376974
z 0.248043887 -0.256531057 -0.008487170
μ [Debye] 8.564897333

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -675.52395084 Eh
Dispersion correction -0.07690597 Eh
Final Single Point Energy -675.60184504 Eh
Nuclear Repulsion 1070.99958709 Eh

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