GENERAL INFO

Title: C_14_P_1_14_F_P_1_14_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486841
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C3H8F2N2
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 0

Bond distances

Atom1 Atom2 Distance
C1 H9 1.088651
C1 H8 1.094181
C1 H10 1.087525
C1 N2 1.450482
N2 C3 1.403800
N2 H11 1.010055
C3 F5 1.374157
C3 N6 1.398327
C3 F4 1.375690
N6 C7 1.448786
N6 H12 1.008866
C7 H13 1.087501
C7 H14 1.088596
C7 H15 1.094309

Total SCF energy

Value Units
Total Energy -427.49036337 Eh
Nuclear Repulsion 357.04757427 Eh
Electronic Energy -784.53793764 Eh
One Electron Energy -1296.47112444 Eh
Two Electron Energy 511.93318681 Eh
Potential Energy -852.20069632 Eh
Kinetic Energy 424.71033295 Eh
Virial Ratio 2.00654571

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.77502 -0.55077 0.22426
y 6.42123 -6.11696 0.30426
z -4.78779 4.27208 -0.51571
μ [Debye] 1.62520

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -427.49036337 Eh
Dispersion correction -0.00614274 Eh
Final Single Point Energy -427.4553606 Eh
Nuclear Repulsion 357.04757427 Eh
Zero point vibrational energy 0.12699153 Eh
Total enthalpy -427.31957536 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00863132 Eh
Rotational entropy 0.01306002 Eh
Translational entropy 0.0190076 Eh
Final entropy 0.04069895 Eh
Final Gibbs free energy -427.36027431 Eh

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