GENERAL INFO

Title: C_23_R_1_23_R_1_23_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486969
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H8N2
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 H11 1.028179
N1 H10 1.032035
N1 C2 1.243942
C2 N3 1.275417
N3 C4 1.377393
N3 H12 1.034008
C4 C9 1.411166
C4 C5 1.413686
C5 C6 1.372535
C5 H13 1.085036
C6 C7 1.397225
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 -379.21260862 Eh
Nuclear Repulsion 399.77636200 Eh
Electronic Energy -778.98897062 Eh
One Electron Energy -1280.85986262 Eh
Two Electron Energy 501.87089200 Eh
Potential Energy -757.37385795 Eh
Kinetic Energy 378.16124933 Eh
Virial Ratio 2.00278019
MP2 Energy -379.99240049 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.36029 3.45763 3.81792
y 0.78624 -1.56958 -0.78334
z -0.40772 0.11682 -0.29090
μ [Debye] 9.93408

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -379.21260862 Eh
Dispersion correction -0.01094069 Eh
Final Single Point Energy -380.00334118 Eh
Nuclear Repulsion 399.776362 Eh
MP2 Energy -379.99240049 Eh

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