GENERAL INFO

Title: C_22_P_1_22_F_P_1_22_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486950
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
C1 H15 1.090965
C1 H16 1.090442
C1 C2 1.519132
C1 H14 1.090521
C2 H18 1.098148
C2 N3 1.455065
C2 H17 1.088560
N3 C6 1.402584
N3 C4 1.461457
C4 C5 1.519909
C4 H19 1.092480
C4 H20 1.092484
C5 H21 1.090399
C5 H23 1.088389
C5 H22 1.091121
C6 N9 1.402551
C6 F7 1.379806
C6 F8 1.378680
N9 C12 1.460766
N9 C10 1.454821
C10 H25 1.088616
C10 H24 1.097996
C10 C11 1.519373
C11 H26 1.090291
C11 H27 1.090375
C11 H28 1.091010
C12 H30 1.092460
C12 C13 1.519607
C12 H29 1.092633
C13 H32 1.088423
C13 H31 1.090310
C13 H33 1.091143

Total SCF energy

Value Units
Total Energy -662.86791740 Eh
Nuclear Repulsion 977.01058991 Eh
Electronic Energy -1639.87850731 Eh
One Electron Energy -2847.07441614 Eh
Two Electron Energy 1207.19590883 Eh
Potential Energy -1320.90152752 Eh
Kinetic Energy 658.03361013 Eh
Virial Ratio 2.00734660

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.31249 -3.17754 0.13495
y 2.67601 -2.55870 0.11731
z -15.17309 14.52626 -0.64683
μ [Debye] 1.70578

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -662.8679174 Eh
Dispersion correction -0.01972919 Eh
Final Single Point Energy -662.81438275 Eh
Nuclear Repulsion 977.01058991 Eh

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