GENERAL INFO

Title: C_19_P_1_19_F_1_P_1_19_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486898
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C3H8FN2
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 C2 1.307466
N1 H8 1.008046
N1 H7 1.010266
C2 N4 1.297774
C2 F3 1.296234
N4 H9 1.012325
N4 C5 1.470571
C5 C6 1.517758
C5 H11 1.091783
C5 H10 1.087639
C6 H14 1.090146
C6 H13 1.088537
C6 H12 1.088808

Total SCF energy

Value Units
Total Energy -327.58503403 Eh
Nuclear Repulsion 257.19844008 Eh
Electronic Energy -584.78347411 Eh
One Electron Energy -945.89645560 Eh
Two Electron Energy 361.11298149 Eh
Potential Energy -652.89379580 Eh
Kinetic Energy 325.30876177 Eh
Virial Ratio 2.00699727

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -8.44154 8.49534 0.05380
y -4.10012 3.99597 -0.10415
z 5.84296 -5.14536 0.69760
μ [Debye] 1.79801

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -327.58503403 Eh
Dispersion correction -0.00577875 Eh
Final Single Point Energy -327.56375229 Eh
Nuclear Repulsion 257.19844008 Eh
Zero point vibrational energy 0.12458606 Eh
Total enthalpy -327.43138646 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00672032 Eh
Rotational entropy 0.01273488 Eh
Translational entropy 0.01873937 Eh
Final entropy 0.03819457 Eh
Final Gibbs free energy -327.46958103 Eh

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