GENERAL INFO

Title: /DFT/DNPD DNPD_C08
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504943
Program: Orca 6.0.0 - RELEASE
Author: Hail, Mylena
Formula: C26H21N2
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 C3 1.421384
N1 H31 1.004598
N1 C9 1.361163
N2 C4 1.490931
N2 H49 1.019908
N2 C10 1.470778
N2 H32 1.020200
C3 C13 1.413196
C3 C11 1.365915
C4 C12 1.356379
C4 C14 1.407145
C5 C21 1.416197
C5 C11 1.414377
C5 C7 1.415586
C6 C12 1.416430
C6 C22 1.413973
C6 C8 1.416546
C7 C15 1.415604
C7 C23 1.415595
C8 C24 1.414260
C8 C16 1.416724
C9 C17 1.404779
C9 C19 1.408334
C10 C18 1.381846
C10 C20 1.384999
C11 H29 1.083827
C12 H30 1.081896
C13 C15 1.363093
C13 H33 1.082954
C14 H34 1.084170
C14 C16 1.362731
C15 H35 1.083133
C16 H36 1.082554
C17 C18 1.379393
C17 H37 1.080023
C18 H38 1.084598
C19 H39 1.082609
C19 C20 1.375183
C20 H40 1.084029
C21 H41 1.083482
C21 C25 1.363907
C22 C26 1.364343
C22 H42 1.082966
C23 H43 1.083248
C23 C27 1.363908
C24 H44 1.082808
C24 C28 1.364401
C25 H45 1.082292
C25 C27 1.411707
C26 H46 1.082002
C26 C28 1.410804
C27 H47 1.082151
C28 H48 1.081979

Total SCF energy

Value Units
Total Energy -1112.76733510525446 Eh
Nuclear Repulsion 2200.06328250676370 Eh
Electronic Energy -3312.83062159876590 Eh
One Electron Energy -5853.77864126896293 Eh
Two Electron Energy 2540.94801967019703 Eh
Potential Energy -2220.58145412056319 Eh
Kinetic Energy 1107.81411901530873 Eh
Virial Ratio 2.00447116172734

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 1.929832199 1.480184895 3.410017094
y -0.068318489 -1.424909623 -1.493228112
z -1.515634847 1.327554468 -0.188080380
μ [Debye] 9.474233167

Quadrupole moment

NUC ELEC TOTAL
xx 15110.292692378 -15153.384560100 -43.091867722
yy 1733.526182106 -1825.561146964 -92.034964859
zz 821.811774745 -930.745462446 -108.933687701
xy 1195.558801774 -1201.891791928 -6.332990154
xz -726.835860672 721.120012063 -5.715848609
yz -102.316715011 107.197773802 4.881058792
1/3 trace -81.353507
Anisotropy 61.626915

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1112.76733511 Eh
Dispersion correction -0.02112226 Eh
Final Single Point Energy -1112.79134433 Eh
Nuclear Repulsion 2200.06328251 Eh
Zero point vibrational energy 0.40773338 Eh
Total enthalpy -1112.36125641 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.03417665 Eh
Rotational entropy 0.01741392 Eh
Translational entropy 0.02069116 Eh
Final entropy 0.07228172 Eh
Final Gibbs free energy -1112.43353813 Eh

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