GENERAL INFO

Title: C_29_R_1_29_R_1_29_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487040
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C9H8N2
Calculation type: Geometry optimization
Method: DFT ( PBEh-3c )

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 1.078479
C6 N7 1.234821
N7 C8 1.464407
N7 C11 1.463986
C8 C9 1.329786
C8 H16 1.078473
C9 H17 1.080973
C9 C10 1.469292
C10 H18 1.080966
C10 C11 1.329739
C11 H19 1.078469

Total SCF energy

Value Units
Total Energy -455.41945252 Eh
Nuclear Repulsion 531.72449066 Eh
Electronic Energy -987.14394318 Eh
One Electron Energy -1640.97270078 Eh
Two Electron Energy 653.82875759 Eh
Potential Energy -907.54976508 Eh
Kinetic Energy 452.13031256 Eh
Virial Ratio 2.00727476

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.00162 -0.00144 0.00018
y 0.00949 -0.00873 0.00076
z -0.02913 0.02611 -0.00302
μ [Debye] 0.00793

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -455.41945252 Eh
Dispersion correction -0.01081204 Eh
Final Single Point Energy -455.40288446 Eh
Nuclear Repulsion 531.72449066 Eh

Report data Creative Commons License
This HTML file Creative Commons License