GENERAL INFO

Title: /DFT/6PPD_N2 6PPD_N2_C004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504878
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 C4 1.460359
N1 H44 1.005521
N1 C9 1.351032
N2 C12 1.477304
N2 H45 1.020038
N2 C15 1.481825
N2 H38 1.019946
C3 H21 1.095141
C3 H22 1.094542
C3 C4 1.531013
C3 C5 1.530538
C4 C6 1.524050
C4 H23 1.090796
C5 H24 1.096190
C5 C7 1.526285
C5 C8 1.527405
C6 H25 1.092922
C6 H27 1.089626
C6 H26 1.089119
C7 H28 1.091013
C7 H30 1.092670
C7 H29 1.090805
C8 H33 1.092393
C8 H31 1.092096
C8 H32 1.090715
C9 C11 1.414351
C9 C10 1.406707
C10 H34 1.078724
C10 C13 1.380459
C11 C14 1.371918
C11 H35 1.082720
C12 C14 1.387055
C12 C13 1.379824
C13 H36 1.085094
C14 H37 1.083582
C15 C16 1.379530
C15 C17 1.381677
C16 H39 1.084325
C16 C18 1.387857
C17 C19 1.384324
C17 H40 1.082728
C18 H41 1.081383
C18 C20 1.385261
C19 H42 1.081476
C19 C20 1.389067
C20 H43 1.081676

Total SCF energy

Value Units
Total Energy -810.31699572598859 Eh
Nuclear Repulsion 1485.13795437088970 Eh
Electronic Energy -2295.45495039905654 Eh
One Electron Energy -4024.88264655518378 Eh
Two Electron Energy 1729.42769615612724 Eh
Potential Energy -1616.81543811258803 Eh
Kinetic Energy 806.49844238659944 Eh
Virial Ratio 2.00473473120182

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -24.840354245 26.818962681 1.978608436
y 11.706469588 -13.578829562 -1.872359974
z 10.022265675 -11.346076763 -1.323811088
μ [Debye] 7.698375211

Quadrupole moment

NUC ELEC TOTAL
xx 5402.893137979 -5457.642007228 -54.748869249
yy 1982.387526383 -2045.715803263 -63.328276880
zz 1589.414427994 -1661.857744994 -72.443317000
xy -2260.838162672 2241.988361717 -18.849800956
xz -2323.748058625 2310.189306428 -13.558752197
yz 1282.083716084 -1269.248623394 12.835092689
1/3 trace -63.506821
Anisotropy 48.441459

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -810.31699573 Eh
Dispersion correction -0.01999261 Eh
Final Single Point Energy -810.33977007 Eh
Nuclear Repulsion 1485.13795437 Eh
Zero point vibrational energy 0.40235841 Eh
Total enthalpy -809.91664977 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.03051075 Eh
Rotational entropy 0.0163905 Eh
Translational entropy 0.02027487 Eh
Final entropy 0.06717612 Eh
Final Gibbs free energy -809.98382589 Eh

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