GENERAL INFO

Title: C_23_R_1_23_R_1_23_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486968
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H8N2
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 H11 1.028179
N1 H10 1.032035
N1 C2 1.243942
C2 N3 1.275417
N3 C4 1.377394
N3 H12 1.034007
C4 C9 1.411165
C4 C5 1.413687
C5 C6 1.372535
C5 H13 1.085035
C6 C7 1.397224
C6 H14 1.081224
C7 C8 1.407375
C7 H15 1.082944
C8 C9 1.368285
C8 H16 1.081325
C9 H17 1.084170

Total SCF energy

Value Units
Total Energy -379.41235628 Eh
Nuclear Repulsion 395.83971712 Eh
Electronic Energy -775.25207339 Eh
One Electron Energy -1273.13373548 Eh
Two Electron Energy 497.88166209 Eh
Potential Energy -755.45884880 Eh
Kinetic Energy 376.04649253 Eh
Virial Ratio 2.00895066

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.36029 3.45440 3.81469
y 0.78624 -1.53952 -0.75328
z -0.40772 0.08426 -0.32345
μ [Debye] 9.91755

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -379.41235628 Eh
Dispersion correction -0.00931426 Eh
Final Single Point Energy -379.4271294 Eh
Nuclear Repulsion 395.83971712 Eh

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