GENERAL INFO

Title: C_21_P_1_21_F_P_1_21_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486939
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H16F2N2
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
N1 C4 1.400495
N1 H12 1.010390
N1 C2 1.452335
C2 H13 1.092770
C2 C3 1.523504
C2 H14 1.090067
C3 H16 1.090778
C3 H17 1.091728
C3 H15 1.088255
C4 F6 1.381321
C4 F5 1.377072
C4 N7 1.400826
N7 C8 1.456073
N7 C10 1.457997
C8 H18 1.091901
C8 C9 1.526045
C8 H19 1.089249
C9 H22 1.088289
C9 H20 1.090790
C9 H21 1.090628
C10 C11 1.520510
C10 H23 1.088179
C10 H24 1.095984
C11 H25 1.089618
C11 H27 1.090647
C11 H26 1.090917

Total SCF energy

Value Units
Total Energy -584.09745258 Eh
Nuclear Repulsion 740.59855294 Eh
Electronic Energy -1324.69600552 Eh
One Electron Energy -2270.65297829 Eh
Two Electron Energy 945.95697276 Eh
Potential Energy -1166.81294813 Eh
Kinetic Energy 582.71549555 Eh
Virial Ratio 2.00237158
MP2 Energy -585.21937283 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.34303 4.32365 -0.01938
y -11.17711 10.44069 -0.73642
z -4.23566 4.13651 -0.09915
μ [Debye] 1.88936

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -584.09745258 Eh
Dispersion correction -0.01417955 Eh
Final Single Point Energy -585.23355238 Eh
Nuclear Repulsion 740.59855294 Eh
MP2 Energy -585.21937283 Eh

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