GENERAL INFO

Title: C_20_P_1_20_F_1_P_1_20_F_1_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486923
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H12FN2
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 C4 1.305300
N1 H9 1.011737
N1 C2 1.466570
C2 H10 1.092611
C2 H11 1.092789
C2 C3 1.515118
C3 H14 1.089412
C3 H13 1.087661
C3 H12 1.089614
C4 F5 1.299533
C4 N6 1.302398
N6 C7 1.475339
N6 H15 1.010206
C7 H16 1.087705
C7 H17 1.088346
C7 C8 1.516457
C8 H19 1.088886
C8 H18 1.089355
C8 H20 1.089122

Total SCF energy

Value Units
Total Energy -406.05339369 Eh
Nuclear Repulsion 403.06395350 Eh
Electronic Energy -809.11734719 Eh
One Electron Energy -1339.25505377 Eh
Two Electron Energy 530.13770658 Eh
Potential Energy -809.16690918 Eh
Kinetic Energy 403.11351549 Eh
Virial Ratio 2.00729293

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.70576 1.24761 -0.45815
y -8.44813 7.80606 -0.64207
z -0.50181 0.74732 0.24551
μ [Debye] 2.09975

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -406.05339369 Eh
Dispersion correction -0.00894633 Eh
Final Single Point Energy -406.02380285 Eh
Nuclear Repulsion 403.0639535 Eh

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