GENERAL INFO

Title: Se_11_P_1_11_O_P_1_11_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487792
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H5F3OSe
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
O1 Se2 1.620884
Se2 C7 1.926575
Se2 C3 2.006811
C3 F6 1.333011
C3 F4 1.328539
C3 F5 1.321252
C7 C8 1.385426
C7 C12 1.387286
C8 H13 1.082926
C8 C9 1.387041
C9 C10 1.387565
C9 H14 1.081747
C10 C11 1.387878
C10 H15 1.081881
C11 C12 1.386256
C11 H16 1.081618
C12 H17 1.083339

Total SCF energy

Value Units
Total Energy -3043.60161969 Eh
Nuclear Repulsion 1117.98355507 Eh
Electronic Energy -4161.58517476 Eh
One Electron Energy -6452.43886136 Eh
Two Electron Energy 2290.85368660 Eh
Potential Energy -6081.41033786 Eh
Kinetic Energy 3037.80871817 Eh
Virial Ratio 2.00190693

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.90732 23.74218 -1.16514
y -4.23718 3.08762 -1.14956
z 8.26643 -8.34167 -0.07524
μ [Debye] 4.16474

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3043.60161969 Eh
Dispersion correction -0.01074129 Eh
Final Single Point Energy -3043.57036165 Eh
Nuclear Repulsion 1117.98355507 Eh
Zero point vibrational energy 0.11185012 Eh
Total enthalpy -3043.44659757 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01418095 Eh
Rotational entropy 0.01486552 Eh
Translational entropy 0.02011744 Eh
Final entropy 0.04916392 Eh
Final Gibbs free energy -3043.49576148 Eh

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