GENERAL INFO

Title: C_31_R_1_31_R_1_31_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487077
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H6F2N2
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
F1 N2 1.299424
N2 F3 1.323837
N2 C4 1.238709
C4 N5 1.348553
N5 C10 1.376287
N5 C6 1.375855
C6 C7 1.362337
C6 H11 1.082581
C7 H12 1.084906
C7 C8 1.452448
C8 H14 1.112616
C8 H13 1.113737
C8 C9 1.452582
C9 C10 1.361967
C9 H15 1.084842
C10 H16 1.082512

Total SCF energy

Value Units
Total Energy -539.15526185 Eh
Nuclear Repulsion 519.64488402 Eh
Electronic Energy -1058.80014587 Eh
One Electron Energy -1740.49074954 Eh
Two Electron Energy 681.69060367 Eh
Potential Energy -1077.12719763 Eh
Kinetic Energy 537.97193578 Eh
Virial Ratio 2.00219961
MP2 Energy -540.11777665 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -17.91873 13.81236 -4.10636
y -0.12256 0.08746 -0.03510
z 0.23715 -0.08288 0.15427
μ [Debye] 10.44529

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -539.15526185 Eh
Dispersion correction -0.00998525 Eh
Final Single Point Energy -540.1277619 Eh
Nuclear Repulsion 519.64488402 Eh
MP2 Energy -540.11777665 Eh

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