GENERAL INFO

Title: C_22_P_1_22_F_P_1_22_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486951
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C9H20F2N2
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
C1 H15 1.090966
C1 H16 1.090443
C1 C2 1.519131
C1 H14 1.090521
C2 H18 1.098147
C2 N3 1.455066
C2 H17 1.088559
N3 C6 1.402584
N3 C4 1.461457
C4 C5 1.519909
C4 H19 1.092480
C4 H20 1.092484
C5 H21 1.090400
C5 H23 1.088388
C5 H22 1.091120
C6 N9 1.402552
C6 F7 1.379806
C6 F8 1.378679
N9 C12 1.460765
N9 C10 1.454821
C10 H25 1.088616
C10 H24 1.097996
C10 C11 1.519373
C11 H26 1.090290
C11 H27 1.090375
C11 H28 1.091009
C12 H30 1.092460
C12 C13 1.519608
C12 H29 1.092633
C13 H32 1.088421
C13 H31 1.090311
C13 H33 1.091143

Total SCF energy

Value Units
Total Energy -662.45695592 Eh
Nuclear Repulsion 976.99617493 Eh
Electronic Energy -1639.45313085 Eh
One Electron Energy -2846.89982762 Eh
Two Electron Energy 1207.44669677 Eh
Potential Energy -1323.33033574 Eh
Kinetic Energy 660.87337982 Eh
Virial Ratio 2.00239619
MP2 Energy -663.76405722 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.31249 -3.15695 0.15554
y 2.67601 -2.54218 0.13383
z -15.17309 14.43425 -0.73884
μ [Debye] 1.94906

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -662.45695592 Eh
Dispersion correction -0.01882368 Eh
Final Single Point Energy -663.78288091 Eh
Nuclear Repulsion 976.99617493 Eh
MP2 Energy -663.76405722 Eh

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