GENERAL INFO

Title: Se_13_P_1_13_F_P_1_13_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487813
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CH6F2N2Se
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 Se2 1.814767
N1 H7 1.010516
N1 H8 1.010985
Se2 F3 1.810624
Se2 F4 1.825380
Se2 N5 1.804047
N5 H9 1.011854
N5 C6 1.453530
C6 H12 1.092708
C6 H10 1.085892
C6 H11 1.089446

Total SCF energy

Value Units
Total Energy -2750.63829755 Eh
Nuclear Repulsion 564.55382464 Eh
Electronic Energy -3315.19212219 Eh
One Electron Energy -4950.30857297 Eh
Two Electron Energy 1635.11645078 Eh
Potential Energy -5497.27675721 Eh
Kinetic Energy 2746.63845966 Eh
Virial Ratio 2.00145627

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.09235 -8.35290 -0.26055
y -4.28427 4.13470 -0.14957
z -9.80830 9.23010 -0.57820
μ [Debye] 1.65621

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.63829755 Eh
Dispersion correction -0.00525217 Eh
Final Single Point Energy -2750.60198233 Eh
Nuclear Repulsion 564.55382464 Eh
Zero point vibrational energy 0.089525 Eh
Total enthalpy -2750.50361493 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00830977 Eh
Rotational entropy 0.01310494 Eh
Translational entropy 0.01956346 Eh
Final entropy 0.04097816 Eh
Final Gibbs free energy -2750.54459309 Eh

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