GENERAL INFO

Title: 910_DIHYDRO_99_DIMETHYLACRIDINE
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286197
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C15H16N
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
N1 C6 1.477370
N1 C5 1.477370
N1 H32 1.022204
N1 H31 1.018556
C2 C7 1.545342
C2 C3 1.528320
C2 C4 1.528319
C2 C27 1.527864
C3 C8 1.390645
C3 C5 1.385617
C4 C9 1.390645
C4 C6 1.385616
C5 C10 1.379781
C6 C11 1.379782
C7 H17 1.092648
C7 H18 1.089652
C7 H16 1.089651
C8 C12 1.386960
C8 H19 1.080116
C9 C13 1.386959
C9 H20 1.080116
C10 C14 1.384034
C10 H21 1.084208
C11 C15 1.384034
C11 H22 1.084208
C12 C14 1.385446
C12 H23 1.081777
C13 C15 1.385446
C13 H24 1.081778
C14 H25 1.081059
C15 H26 1.081059
C27 H29 1.090034
C27 H30 1.088418
C27 H28 1.088417

Total SCF energy

Value Units
Total Energy -635.79678095 Eh
Nuclear Repulsion 1070.89691825 Eh
Electronic Energy -1706.69369920 Eh
One Electron Energy -2966.79726061 Eh
Two Electron Energy 1260.10356141 Eh
Potential Energy -1268.08687230 Eh
Kinetic Energy 632.29009135 Eh
Virial Ratio 2.00554601
Dispersion correction -0.014753667 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.00000 -0.00000 -0.00000
y 5.90834 -7.13583 -1.22749
z 2.45776 -1.73695 0.72081
μ [Debye] 3.61820

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -635.79678095 Eh
Final Single Point Energy -635.81339681
Nuclear Repulsion 1070.89691825 Eh
Zero point vibrational energy 0.27898656 Eh
Dispersion correction -0.014753667 Eh
Total enthalpy -635.52087374 Eh
Final Gibbs free energy -635.57187629 Eh

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