GENERAL INFO

Title: Se_9_P_1_9_F_P_1_9_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488257
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CH3F3Se
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
F1 Se2 1.797374
Se2 F4 1.796918
Se2 F3 1.712812
Se2 C5 1.932297
C5 H7 1.086601
C5 H6 1.090808
C5 H8 1.086431

Total SCF energy

Value Units
Total Energy -2739.22562203 Eh
Nuclear Repulsion 456.21517805 Eh
Electronic Energy -3195.44080009 Eh
One Electron Energy -4722.15485288 Eh
Two Electron Energy 1526.71405279 Eh
Potential Energy -5474.63446665 Eh
Kinetic Energy 2735.40884462 Eh
Virial Ratio 2.00139532

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.79574 6.85576 -0.93998
y 0.56421 -0.39789 0.16632
z 3.15591 -3.49471 -0.33880
μ [Debye] 2.57464

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2739.22562203 Eh
Dispersion correction -0.00273487 Eh
Final Single Point Energy -2739.19847842 Eh
Nuclear Repulsion 456.21517805 Eh
Zero point vibrational energy 0.0460835 Eh
Total enthalpy -2739.14496715 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00635395 Eh
Rotational entropy 0.01258164 Eh
Translational entropy 0.0194548 Eh
Final entropy 0.03839039 Eh
Final Gibbs free energy -2739.18335754 Eh

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