GENERAL INFO

Title: C_29_R_1_29_R_1_29_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487041
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C9H8N2
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 C6 1.234796
N1 C2 1.464389
N1 C5 1.464213
C2 H12 1.078440
C2 C3 1.329697
C3 H13 1.080973
C3 C4 1.469254
C4 C5 1.329772
C4 H14 1.080979
C5 H15 1.078478
C6 N7 1.234821
N7 C8 1.464407
N7 C11 1.463985
C8 C9 1.329785
C8 H16 1.078473
C9 H17 1.080974
C9 C10 1.469293
C10 H18 1.080966
C10 C11 1.329739
C11 H19 1.078470

Total SCF energy

Value Units
Total Energy -455.15591401 Eh
Nuclear Repulsion 531.72593499 Eh
Electronic Energy -986.88184900 Eh
One Electron Energy -1641.41328164 Eh
Two Electron Energy 654.53143264 Eh
Potential Energy -909.11089256 Eh
Kinetic Energy 453.95497855 Eh
Virial Ratio 2.00264549
MP2 Energy -456.07696478 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.00162 -0.00164 -0.00002
y 0.00949 -0.00894 0.00056
z -0.02913 0.02664 -0.00249
μ [Debye] 0.00649

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -455.15591401 Eh
Dispersion correction -0.0128989 Eh
Final Single Point Energy -456.08986369 Eh
Nuclear Repulsion 531.72593499 Eh
MP2 Energy -456.07696478 Eh

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