GENERAL INFO

Title: /DFT/DNPD DNPD_C06
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504942
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 C9 1.360773
N1 H31 1.004019
N1 C3 1.422153
N2 C4 1.478551
N2 H49 1.020007
N2 C10 1.479015
N2 H32 1.019920
C3 C13 1.414997
C3 C11 1.364680
C4 C12 1.357910
C4 C14 1.405430
C5 C21 1.415330
C5 C11 1.415880
C5 C7 1.415015
C6 C8 1.416587
C6 C12 1.416296
C6 C22 1.413517
C7 C15 1.416976
C7 C23 1.414972
C8 C16 1.417815
C8 C24 1.413978
C9 C17 1.406991
C9 C19 1.405313
C10 C18 1.383180
C10 C20 1.382695
C11 H29 1.083874
C12 H30 1.085186
C13 H33 1.082848
C13 C15 1.362168
C14 C16 1.362346
C14 H34 1.082593
C15 H35 1.083253
C16 H36 1.082595
C17 C18 1.377160
C17 H37 1.080458
C18 H38 1.083439
C19 H39 1.082453
C19 C20 1.377633
C20 H40 1.084833
C21 C25 1.364363
C21 H41 1.083351
C22 H42 1.083077
C22 C26 1.364557
C23 H43 1.083307
C23 C27 1.364397
C24 H44 1.082800
C24 C28 1.364626
C25 H45 1.082261
C25 C27 1.411040
C26 C28 1.410486
C26 H46 1.081971
C27 H47 1.082191
C28 H48 1.081961

Total SCF energy

Value Units
Total Energy -1112.76843314576740 Eh
Nuclear Repulsion 2199.11289471949749 Eh
Electronic Energy -3311.88133026857395 Eh
One Electron Energy -5851.93715048231297 Eh
Two Electron Energy 2540.05582021373903 Eh
Potential Energy -2220.58095369468447 Eh
Kinetic Energy 1107.81252054891684 Eh
Virial Ratio 2.00447360226114

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 2.212417017 1.452778307 3.665195323
y -0.084384801 -1.139376429 -1.223761230
z -1.286356196 2.345728166 1.059371971
μ [Debye] 10.184181569

Quadrupole moment

NUC ELEC TOTAL
xx 14744.110979160 -14789.591669190 -45.480690030
yy 1360.505313508 -1458.125873975 -97.620560467
zz 1734.755826263 -1831.275167372 -96.519341109
xy 1857.053978997 -1853.018195251 4.035783746
xz -542.559371659 540.678144668 -1.881226991
yz -802.379228990 791.765817798 -10.613411192
1/3 trace -79.873531
Anisotropy 55.315229

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1112.76843315 Eh
Dispersion correction -0.02107534 Eh
Final Single Point Energy -1112.79243075 Eh
Nuclear Repulsion 2199.11289472 Eh
Zero point vibrational energy 0.40774934 Eh
Total enthalpy -1112.36236801 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.03309003 Eh
Rotational entropy 0.01748566 Eh
Translational entropy 0.02069116 Eh
Final entropy 0.07126684 Eh
Final Gibbs free energy -1112.43363485 Eh

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