GENERAL INFO

Title: C_32_P_1_32_F_P_1_32_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487083
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C11H12F2N2
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 0

Bond distances

Atom1 Atom2 Distance
F1 C2 1.359787
C2 N10 1.411503
C2 N3 1.409910
C2 F9 1.361715
N3 C8 1.399603
N3 C4 1.398829
C4 H16 1.077754
C4 C5 1.328991
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 1.328448
C12 C13 1.497910
C12 H23 1.081580
C13 C14 1.497961
C13 H25 1.097406
C13 H24 1.096199
C14 C15 1.327922
C14 H26 1.081512
C15 H27 1.079794

Total SCF energy

Value Units
Total Energy -733.65442231 Eh
Nuclear Repulsion 1032.48300551 Eh
Electronic Energy -1766.13742782 Eh
One Electron Energy -3052.48163808 Eh
Two Electron Energy 1286.34421026 Eh
Potential Energy -1465.57438606 Eh
Kinetic Energy 731.91996375 Eh
Virial Ratio 2.00236974
MP2 Energy -735.04904668 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.53031 -1.44373 0.08658
y 11.47509 -10.87342 0.60167
z 3.64005 -3.45463 0.18542
μ [Debye] 1.61536

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -733.65442231 Eh
Dispersion correction -0.01965427 Eh
Final Single Point Energy -735.06870095 Eh
Nuclear Repulsion 1032.48300551 Eh
MP2 Energy -735.04904668 Eh

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