GENERAL INFO

Title: C_17_P_1_17_F_P_1_17_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486878
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C9H20F2N2
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 0

Bond distances

Atom1 Atom2 Distance
N1 C2 1.469110
N1 H14 1.007167
N1 C6 1.390862
C2 C4 1.532102
C2 C3 1.529445
C2 C5 1.530550
C3 H15 1.089615
C3 H17 1.091913
C3 H16 1.092720
C4 H19 1.088668
C4 H20 1.091370
C4 H18 1.090120
C5 H23 1.087699
C5 H22 1.091371
C5 H21 1.090552
C6 F8 1.376369
C6 N9 1.406461
C6 F7 1.386339
N9 H24 1.011079
N9 C10 1.471654
C10 C11 1.534521
C10 C13 1.525450
C10 C12 1.530629
C11 H26 1.092076
C11 H27 1.087803
C11 H25 1.091371
C12 H29 1.090024
C12 H28 1.092922
C12 H30 1.090405
C13 H31 1.091243
C13 H33 1.089674
C13 H32 1.088279

Total SCF energy

Value Units
Total Energy -662.88349808 Eh
Nuclear Repulsion 967.99721870 Eh
Electronic Energy -1630.88071678 Eh
One Electron Energy -2829.36727763 Eh
Two Electron Energy 1198.48656085 Eh
Potential Energy -1320.89673353 Eh
Kinetic Energy 658.01323545 Eh
Virial Ratio 2.00740147

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.48379 2.22767 -0.25612
y -4.35426 3.87467 -0.47959
z 12.73358 -12.34694 0.38664
μ [Debye] 1.69578

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -662.88349808 Eh
Dispersion correction -0.01987446 Eh
Final Single Point Energy -662.83778737 Eh
Nuclear Repulsion 967.9972187 Eh

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