GENERAL INFO

Title: C_24_R_1_24_R_1_24_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486981
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C13H12N2
Calculation type: Single point
Method: DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
N1 C8 1.247333
N1 C2 1.419116
N1 H16 1.031809
C2 C3 1.394915
C2 C7 1.394876
C3 C4 1.376698
C3 H17 1.084058
C4 H18 1.080942
C4 C5 1.397611
C5 C6 1.389763
C5 H19 1.081782
C6 H20 1.080856
C6 C7 1.381288
C7 H21 1.084683
C8 N9 1.247375
N9 C10 1.419236
N9 H22 1.031685
C10 C15 1.394851
C10 C11 1.394834
C11 C12 1.376714
C11 H23 1.084018
C12 C13 1.397525
C12 H24 1.080932
C13 H25 1.081768
C13 C14 1.389679
C14 H26 1.080867
C14 C15 1.381309
C15 H27 1.084638

Total SCF energy

Value Units
Total Energy -609.62739722 Eh
Nuclear Repulsion 847.37398903 Eh
Electronic Energy -1457.00138625 Eh
One Electron Energy -2473.19045364 Eh
Two Electron Energy 1016.18906738 Eh
Potential Energy -1217.58002171 Eh
Kinetic Energy 607.95262449 Eh
Virial Ratio 2.00275478
MP2 Energy -610.89310169 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.09255 -0.17370 -0.08115
y -1.10201 2.11685 1.01485
z -1.33892 2.60042 1.26150
μ [Debye] 4.12045

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -609.62739722 Eh
Dispersion correction -0.02028906 Eh
Final Single Point Energy -610.91339074 Eh
Nuclear Repulsion 847.37398903 Eh
MP2 Energy -610.89310169 Eh

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