GENERAL INFO

Title: /DFT/DNPD DNPD_C00
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504939
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 H31 1.004562
N1 C3 1.420880
N1 C9 1.362014
N2 H49 1.019952
N2 C10 1.479101
N2 H32 1.020051
N2 C4 1.478321
C3 C11 1.365948
C3 C13 1.413244
C4 C14 1.405440
C4 C12 1.357973
C5 C11 1.414393
C5 C21 1.416221
C5 C7 1.415523
C6 C22 1.413520
C6 C8 1.416572
C6 C12 1.416309
C7 C15 1.415623
C7 C23 1.415594
C8 C16 1.417830
C8 C24 1.413985
C9 C17 1.408717
C9 C19 1.403506
C10 C20 1.380798
C10 C18 1.385024
C11 H29 1.083827
C12 H30 1.085194
C13 H33 1.082958
C13 C15 1.363025
C14 H34 1.082588
C14 C16 1.362398
C15 H35 1.083122
C16 H36 1.082594
C17 H37 1.082684
C17 C18 1.374521
C18 H38 1.083229
C19 C20 1.380150
C19 H39 1.080028
C20 H40 1.085026
C21 C25 1.363940
C21 H41 1.083514
C22 C26 1.364557
C22 H42 1.083077
C23 C27 1.363912
C23 H43 1.083247
C24 C28 1.364636
C24 H44 1.082797
C25 H45 1.082316
C25 C27 1.411683
C26 C28 1.410502
C26 H46 1.081965
C27 H47 1.082150
C28 H48 1.081956

Total SCF energy

Value Units
Total Energy -1112.76849382765181 Eh
Nuclear Repulsion 2200.09723699501728 Eh
Electronic Energy -3312.86573342960764 Eh
One Electron Energy -5853.81908374299474 Eh
Two Electron Energy 2540.95335031338709 Eh
Potential Energy -2220.58161633827831 Eh
Kinetic Energy 1107.81312251062650 Eh
Virial Ratio 2.00447311122818

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 2.312932085 1.229331244 3.542263329
y -0.926699145 0.098778769 -0.827920376
z -0.903342644 1.432885077 0.529542433
μ [Debye] 9.343829513

Quadrupole moment

NUC ELEC TOTAL
xx 17111.235875375 -17145.465433202 -34.229557827
yy 785.555224060 -892.894813056 -107.339588996
zz 1357.944396655 -1458.187625739 -100.243229084
xy 2189.673192499 -2182.246915364 7.426277134
xz -1279.302298610 1275.632614664 -3.669683947
yz -180.297911548 178.618663530 -1.679248018
1/3 trace -80.604125
Anisotropy 71.350739

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1112.76849383 Eh
Dispersion correction -0.02107495 Eh
Final Single Point Energy -1112.79214329 Eh
Nuclear Repulsion 2200.097237 Eh
Zero point vibrational energy 0.40776448 Eh
Total enthalpy -1112.36206768 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.033323 Eh
Rotational entropy 0.01736164 Eh
Translational entropy 0.02069116 Eh
Final entropy 0.07137579 Eh
Final Gibbs free energy -1112.43344347 Eh

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