GENERAL INFO

Title: C_30_R_1_30_R_1_30_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487065
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H8N2
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 H9 1.030275
N1 H10 1.026375
N1 C2 1.247326
C2 N3 1.289236
N3 C4 1.409627
N3 C8 1.409721
C4 H11 1.081122
C4 C5 1.343066
C5 C6 1.465308
C5 H12 1.084185
C6 H13 1.104342
C6 H14 1.104793
C6 C7 1.465315
C7 C8 1.343074
C7 H15 1.084188
C8 H16 1.081121

Total SCF energy

Value Units
Total Energy -341.19157805 Eh
Nuclear Repulsion 348.41115512 Eh
Electronic Energy -689.60273317 Eh
One Electron Energy -1128.33696161 Eh
Two Electron Energy 438.73422844 Eh
Potential Energy -681.45819301 Eh
Kinetic Energy 340.26661496 Eh
Virial Ratio 2.00271835
MP2 Energy -341.891522 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -2.15092 3.87920 1.72828
y -0.41863 0.15812 -0.26051
z 0.73967 -0.27768 0.46199
μ [Debye] 4.59515

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -341.19157805 Eh
Dispersion correction -0.00957924 Eh
Final Single Point Energy -341.90110125 Eh
Nuclear Repulsion 348.41115512 Eh
MP2 Energy -341.891522 Eh

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