GENERAL INFO

Title: C_20_P_1_20_F_1_P_1_20_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486924
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H12FN2
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
N1 C4 1.305300
N1 H9 1.011737
N1 C2 1.466571
C2 H10 1.092611
C2 H11 1.092789
C2 C3 1.515117
C3 H14 1.089412
C3 H13 1.087662
C3 H12 1.089615
C4 F5 1.299533
C4 N6 1.302398
N6 C7 1.475339
N6 H15 1.010206
C7 H16 1.087705
C7 H17 1.088347
C7 C8 1.516457
C8 H19 1.088887
C8 H18 1.089356
C8 H20 1.089123

Total SCF energy

Value Units
Total Energy -405.83054092 Eh
Nuclear Repulsion 403.39649158 Eh
Electronic Energy -809.22703250 Eh
One Electron Energy -1340.11939822 Eh
Two Electron Energy 530.89236572 Eh
Potential Energy -810.60886393 Eh
Kinetic Energy 404.77832301 Eh
Virial Ratio 2.00259949
MP2 Energy -406.61721271 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.70576 1.26814 -0.43762
y -8.44813 7.76369 -0.68444
z -0.50181 0.75468 0.25287
μ [Debye] 2.16263

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -405.83054092 Eh
Dispersion correction -0.00873521 Eh
Final Single Point Energy -406.62594792 Eh
Nuclear Repulsion 403.39649158 Eh
MP2 Energy -406.61721271 Eh

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