GENERAL INFO

Title: C_29_P_1_29_F_1_P_1_29_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487032
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C9H8FN2
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 1

Bond distances

Atom1 Atom2 Distance
F1 C2 1.293450
C2 N8 1.315517
C2 N3 1.314636
N3 C4 1.415484
N3 C7 1.415184
C4 C5 1.341426
C4 H13 1.076325
C5 C6 1.442693
C5 H14 1.077560
C6 H15 1.077693
C6 C7 1.342028
C7 H16 1.075876
N8 C9 1.415259
N8 C12 1.414516
C9 C10 1.341501
C9 H17 1.076365
C10 C11 1.442373
C10 H18 1.077516
C11 H19 1.077648
C11 C12 1.342147
C12 H20 1.075944

Total SCF energy

Value Units
Total Energy -555.36214753 Eh
Nuclear Repulsion 670.41652329 Eh
Electronic Energy -1225.77867083 Eh
One Electron Energy -2069.84615355 Eh
Two Electron Energy 844.06748272 Eh
Potential Energy -1109.33839816 Eh
Kinetic Energy 553.97625063 Eh
Virial Ratio 2.00250173
MP2 Energy -556.43084188 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.71507 -0.69238 0.02269
y 4.92451 -4.63791 0.28660
z 3.47443 -3.27474 0.19969
μ [Debye] 0.88974

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -555.36214753 Eh
Dispersion correction -0.01420927 Eh
Final Single Point Energy -556.44505115 Eh
Nuclear Repulsion 670.41652329 Eh
MP2 Energy -556.43084188 Eh

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