GENERAL INFO

Title: /DFT/6PPD_N2 6PPD_N2_C002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504877
Program: Orca 6.0.0 - RELEASE
Author: Hail, Mylena
Formula: C18H25N2
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 C9 1.350356
N1 C4 1.456954
N1 H44 1.004691
N2 C12 1.477239
N2 H45 1.019963
N2 H38 1.020021
N2 C15 1.482076
C3 H21 1.096505
C3 H22 1.093814
C3 C4 1.526179
C3 C5 1.531701
C4 C6 1.526176
C4 H23 1.093183
C5 H24 1.095863
C5 C8 1.526291
C5 C7 1.526268
C6 H27 1.091143
C6 H26 1.090740
C6 H25 1.090154
C7 H29 1.091304
C7 H28 1.092631
C7 H30 1.090399
C8 H31 1.091585
C8 H33 1.093151
C8 H32 1.090413
C9 C11 1.413347
C9 C10 1.406884
C10 C13 1.381117
C10 H34 1.079534
C11 C14 1.371869
C11 H35 1.082671
C12 C14 1.387554
C12 C13 1.379558
C13 H36 1.085086
C14 H37 1.083606
C15 C16 1.381632
C15 C17 1.379583
C16 C18 1.384348
C16 H39 1.082700
C17 C19 1.387832
C17 H40 1.084325
C18 C20 1.389005
C18 H41 1.081473
C19 H42 1.081384
C19 C20 1.385294
C20 H43 1.081677

Total SCF energy

Value Units
Total Energy -810.31887303869064 Eh
Nuclear Repulsion 1475.24529945561812 Eh
Electronic Energy -2285.56417722531023 Eh
One Electron Energy -4005.15937091394972 Eh
Two Electron Energy 1719.59519368863971 Eh
Potential Energy -1616.81258048630707 Eh
Kinetic Energy 806.49370744761632 Eh
Virial Ratio 2.00474295776365

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -26.217303341 29.370660277 3.153356935
y 9.748307764 -10.222150971 -0.473843207
z 10.327806184 -11.681463875 -1.353657691
μ [Debye] 8.805258056

Quadrupole moment

NUC ELEC TOTAL
xx 5192.352398844 -5238.068921624 -45.716522780
yy 2319.926170732 -2388.948327833 -69.022157100
zz 1653.912308542 -1726.233953896 -72.321645354
xy -2221.672856365 2206.418163342 -15.254693023
xz -2369.204519739 2351.439620056 -17.764899683
yz 1412.586926136 -1405.007930918 7.578995218
1/3 trace -62.353442
Anisotropy 49.478797

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -810.31887304 Eh
Dispersion correction -0.01946775 Eh
Final Single Point Energy -810.34122141 Eh
Nuclear Repulsion 1475.24529946 Eh
Zero point vibrational energy 0.40229503 Eh
Total enthalpy -809.91811091 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.03072293 Eh
Rotational entropy 0.01647926 Eh
Translational entropy 0.02027487 Eh
Final entropy 0.06747705 Eh
Final Gibbs free energy -809.98558797 Eh

Report data Creative Commons License
This HTML file Creative Commons License