GENERAL INFO

Title: C_24_P_1_24_O_P_1_24_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486976
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C13H12N2O
Calculation type: Single point Minimum
Method: DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
N1 C8 1.375822
N1 C2 1.398283
N1 H17 1.005805
C2 C3 1.396556
C2 C7 1.394805
C3 H18 1.084967
C3 C4 1.382694
C4 C5 1.386276
C4 H19 1.081999
C5 H20 1.081281
C5 C6 1.385318
C6 H21 1.082194
C6 C7 1.386705
C7 H22 1.076648
C8 N9 1.375811
C8 O16 1.208744
N9 C10 1.398304
N9 H23 1.006025
C10 C11 1.394907
C10 C15 1.396612
C11 C12 1.386780
C11 H24 1.076612
C12 H25 1.082174
C12 C13 1.385410
C13 H26 1.081312
C13 C14 1.386332
C14 H27 1.081963
C14 C15 1.382673
C15 H28 1.084847

Total SCF energy

Value Units
Total Energy -685.89068178 Eh
Nuclear Repulsion 966.23623245 Eh
Electronic Energy -1652.12691424 Eh
One Electron Energy -2846.75654715 Eh
Two Electron Energy 1194.62963292 Eh
Potential Energy -1366.60687426 Eh
Kinetic Energy 680.71619248 Eh
Virial Ratio 2.00760154

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.23032 -0.06713 0.16318
y -1.78553 0.52933 -1.25621
z 0.97205 -0.17501 0.79703
μ [Debye] 3.80417

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -685.89068178 Eh
Dispersion correction -0.0183324 Eh
Final Single Point Energy -685.85936484 Eh
Nuclear Repulsion 966.23623245 Eh
Zero point vibrational energy 0.23260834 Eh
Total enthalpy -685.61263878 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0187012 Eh
Rotational entropy 0.01548784 Eh
Translational entropy 0.01993713 Eh
Final entropy 0.05412617 Eh
Final Gibbs free energy -685.66676495 Eh

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