GENERAL INFO

Title: C_27_P_1_27_F_P_1_27_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487010
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H6F2N2
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 H11 1.009091
N1 H10 1.009884
N1 C2 1.395716
C2 F3 1.365719
C2 N5 1.421267
C2 F4 1.353618
N5 C6 1.374643
N5 C9 1.374802
C6 H12 1.075933
C6 C7 1.361901
C7 C8 1.420812
C7 H13 1.077527
C8 C9 1.362300
C8 H14 1.077635
C9 H15 1.075433

Total SCF energy

Value Units
Total Energy -502.31955541 Eh
Nuclear Repulsion 474.72804318 Eh
Electronic Energy -977.04759860 Eh
One Electron Energy -1630.81557724 Eh
Two Electron Energy 653.76797865 Eh
Potential Energy -1001.33391029 Eh
Kinetic Energy 499.01435487 Eh
Virial Ratio 2.00662346

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.56379 -6.18976 -0.62597
y -1.22665 1.31936 0.09271
z -5.53831 4.82192 -0.71640
μ [Debye] 2.42960

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -502.31955541 Eh
Dispersion correction -0.00758579 Eh
Final Single Point Energy -502.28952128 Eh
Nuclear Repulsion 474.72804318 Eh

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