GENERAL INFO

Title: /123-Na Na4_123T3_Higher_energy
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330774
Program: Orca 5.0.4 - RELEASE
Author: Lee, Arthur
Formula: C6H6N9Na4
Calculation type: Geometry optimization
Method: DFT ( wB97X-D3 )

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 N6 1.324691
N1 N7 1.323921
Na2 N1 2.312139
Na2 N18 2.488392
Na2 N8 2.404281
Na2 N6 2.345752
Na3 N1 2.335608
Na3 N12 2.380960
Na3 N7 2.326696
C4 H23 1.076800
C4 C5 1.382519
C4 N7 1.338045
C5 H22 1.076903
C5 N6 1.338623
N8 N12 1.323126
N8 N11 1.326167
C9 H21 1.077223
C9 C10 1.377013
C9 N12 1.341812
C10 N11 1.339605
C10 H20 1.076867
Na13 N11 2.276343
Na13 N18 2.500593
Na13 N14 2.342923
N14 N18 1.323290
N14 N17 1.323299
C15 H24 1.079139
C15 C16 1.374991
C15 N18 1.343507
C16 H25 1.077224
C16 N17 1.343154
Na19 N17 2.248766

Total SCF energy

Value Units
Total Energy -1374.20485668 Eh
Nuclear Repulsion 1501.34455757 Eh
Electronic Energy -2875.54941425 Eh
One Electron Energy -4874.16179227 Eh
Two Electron Energy 1998.61237802 Eh
Potential Energy -2742.93455657 Eh
Kinetic Energy 1368.72969989 Eh
Virial Ratio 2.00400017
Dispersion correction -0.010782484 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -4.52321 4.97075 0.44754
y -8.12614 14.81268 6.68655
z 4.30070 -6.56241 -2.26170
μ [Debye] 17.97781

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1374.20485668 Eh
Final Single Point Energy -1374.22448474
Nuclear Repulsion 1501.34455757 Eh
Zero point vibrational energy 0.14910844 Eh
Dispersion correction -0.010782484 Eh
Total enthalpy -1374.05415338 Eh
Final Gibbs free energy -1374.12531063 Eh

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