GENERAL INFO

Title: C_32_P_1_32_F_P_1_32_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487082
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C11H12F2N2
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 0

Bond distances

Atom1 Atom2 Distance
F1 C2 1.359788
C2 N10 1.411503
C2 N3 1.409910
C2 F9 1.361716
N3 C8 1.399603
N3 C4 1.398829
C4 H16 1.077754
C4 C5 1.328992
C5 C6 1.499054
C5 H17 1.081489
C6 H18 1.096011
C6 H19 1.097538
C6 C7 1.498287
C7 C8 1.328135
C7 H20 1.081406
C8 H21 1.080082
N10 C11 1.400680
N10 C15 1.400820
C11 H22 1.078095
C11 C12 1.328447
C12 C13 1.497910
C12 H23 1.081581
C13 C14 1.497962
C13 H25 1.097405
C13 H24 1.096199
C14 C15 1.327921
C14 H26 1.081512
C15 H27 1.079795

Total SCF energy

Value Units
Total Energy -734.01420930 Eh
Nuclear Repulsion 1032.57605752 Eh
Electronic Energy -1766.59026681 Eh
One Electron Energy -3052.71878954 Eh
Two Electron Energy 1286.12852272 Eh
Potential Energy -1462.81349498 Eh
Kinetic Energy 728.79928568 Eh
Virial Ratio 2.00715550

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.53031 -1.45820 0.07212
y 11.47509 -10.96876 0.50633
z 3.64005 -3.49116 0.14889
μ [Debye] 1.35393

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -734.0142093 Eh
Dispersion correction -0.01769 Eh
Final Single Point Energy -733.9708034 Eh
Nuclear Repulsion 1032.57605752 Eh

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