GENERAL INFO

Title: C_38_P_1_38_F_P_1_38_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487153
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H11F2P
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 1.096535
C1 F3 1.358285
C1 P4 1.866940
C1 F2 1.358245
P4 C5 1.858018
P4 C7 1.858384
C5 H10 1.091534
C5 H11 1.094331
C5 C6 1.524290
C6 H12 1.090010
C6 H14 1.089972
C6 H13 1.090324
C7 H16 1.094793
C7 C8 1.524479
C7 H15 1.092877
C8 H18 1.089816
C8 H17 1.090229
C8 H19 1.088295

Total SCF energy

Value Units
Total Energy -737.00576746 Eh
Nuclear Repulsion 495.89380359 Eh
Electronic Energy -1232.89957105 Eh
One Electron Energy -2000.82303279 Eh
Two Electron Energy 767.92346174 Eh
Potential Energy -1470.78174570 Eh
Kinetic Energy 733.77597824 Eh
Virial Ratio 2.00440160

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.63806 -1.39805 0.24000
y -15.61765 14.90009 -0.71756
z -7.27255 6.37464 -0.89791
μ [Debye] 2.98456

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -737.00576746 Eh
Dispersion correction -0.00960094 Eh
Final Single Point Energy -736.98113322 Eh
Nuclear Repulsion 495.89380359 Eh
Zero point vibrational energy 0.16082116 Eh
Total enthalpy -736.8089116 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01351659 Eh
Rotational entropy 0.01397991 Eh
Translational entropy 0.01934892 Eh
Final entropy 0.04684542 Eh
Final Gibbs free energy -736.85575702 Eh

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