GENERAL INFO

Title: C_12_P_1_12_F_P_1_12_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486817
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CH4F2N2
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
N1 C2 1.393626
N1 H7 1.002953
N1 H6 1.004104
C2 F4 1.382918
C2 F3 1.364282
C2 N5 1.406671
N5 H9 1.009351
N5 H8 1.009806

Total SCF energy

Value Units
Total Energy -349.03685186 Eh
Nuclear Repulsion 204.60702183 Eh
Electronic Energy -553.64387369 Eh
One Electron Energy -888.24291141 Eh
Two Electron Energy 334.59903772 Eh
Potential Energy -695.97996909 Eh
Kinetic Energy 346.94311723 Eh
Virial Ratio 2.00603481

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.64055 0.51554 -0.12502
y 3.78836 -3.49254 0.29581
z 3.82183 -2.67303 1.14879
μ [Debye] 3.03195

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -349.03685186 Eh
Dispersion correction -0.00281406 Eh
Final Single Point Energy -349.01175617 Eh
Nuclear Repulsion 204.60702183 Eh
Zero point vibrational energy 0.06787235 Eh
Total enthalpy -348.93754248 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00390778 Eh
Rotational entropy 0.01196083 Eh
Translational entropy 0.0185911 Eh
Final entropy 0.03445971 Eh
Final Gibbs free energy -348.97200219 Eh

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