GENERAL INFO

Title: C_30_P_1_30_F_1_P_1_30_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487054
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H8FN2
Calculation type: Single point Minimum
Method: DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
N1 H11 1.009819
N1 H10 1.007061
N1 C2 1.312857
C2 F3 1.297998
C2 N4 1.305283
N4 C5 1.424586
N4 C9 1.431428
C5 C6 1.323609
C5 H12 1.080070
C6 C7 1.489297
C6 H13 1.081477
C7 H15 1.096277
C7 C8 1.490827
C7 H14 1.092993
C8 H16 1.081320
C8 C9 1.322415
C9 H17 1.077550

Total SCF energy

Value Units
Total Energy -441.60952480 Eh
Nuclear Repulsion 449.63363100 Eh
Electronic Energy -891.24315580 Eh
One Electron Energy -1479.76092223 Eh
Two Electron Energy 588.51776643 Eh
Potential Energy -880.07762696 Eh
Kinetic Energy 438.46810216 Eh
Virial Ratio 2.00716454

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 7.32241 -8.14912 -0.82671
y 3.13695 -2.29686 0.84010
z -2.98390 2.29940 -0.68449
μ [Debye] 3.46444

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -441.6095248 Eh
Dispersion correction -0.00920529 Eh
Final Single Point Energy -441.58582302 Eh
Nuclear Repulsion 449.633631 Eh
Zero point vibrational energy 0.14280125 Eh
Total enthalpy -441.43423877 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00818346 Eh
Rotational entropy 0.01365361 Eh
Translational entropy 0.01921134 Eh
Final entropy 0.04104841 Eh
Final Gibbs free energy -441.47528718 Eh

Report data Creative Commons License
This HTML file Creative Commons License