GENERAL INFO

Title: C_30_P_1_30_F_1_P_1_30_F_1_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487055
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H8FN2
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 1

Bond distances

Atom1 Atom2 Distance
N1 H11 1.009819
N1 H10 1.007061
N1 C2 1.312857
C2 F3 1.297998
C2 N4 1.305283
N4 C5 1.424586
N4 C9 1.431428
C5 C6 1.323609
C5 H12 1.080070
C6 C7 1.489297
C6 H13 1.081477
C7 H15 1.096277
C7 C8 1.490827
C7 H14 1.092993
C8 H16 1.081320
C8 C9 1.322415
C9 H17 1.077550

Total SCF energy

Value Units
Total Energy -441.60957752 Eh
Nuclear Repulsion 448.99555574 Eh
Electronic Energy -890.60513327 Eh
One Electron Energy -1478.44861917 Eh
Two Electron Energy 587.84348591 Eh
Potential Energy -880.07972610 Eh
Kinetic Energy 438.47014858 Eh
Virial Ratio 2.00715996

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 7.32241 -8.14890 -0.82649
y 3.13695 -2.29685 0.84010
z -2.98390 2.29943 -0.68447
μ [Debye] 3.46408

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -441.60957752 Eh
Dispersion correction -0.00920529 Eh
Final Single Point Energy -441.58582303 Eh
Nuclear Repulsion 448.99555574 Eh

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