GENERAL INFO

Title: Se_38_P_1_38_F_1_P_1_38_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488134
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H11FPSe
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 1

Bond distances

Atom1 Atom2 Distance
Se1 F2 1.726841
Se1 H8 1.466459
Se1 P3 2.267704
P3 C4 1.843517
P3 C6 1.843898
C4 H10 1.089759
C4 H9 1.091810
C4 C5 1.531000
C5 H13 1.089655
C5 H11 1.089813
C5 H12 1.088608
C6 H15 1.095453
C6 C7 1.522154
C6 H14 1.092495
C7 H16 1.088775
C7 H18 1.088984
C7 H17 1.087397

Total SCF energy

Value Units
Total Energy -2999.48618913 Eh
Nuclear Repulsion 689.56863156 Eh
Electronic Energy -3689.05482069 Eh
One Electron Energy -5521.28744216 Eh
Two Electron Energy 1832.23262148 Eh
Potential Energy -5994.82026377 Eh
Kinetic Energy 2995.33407464 Eh
Virial Ratio 2.00138619

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 10.25289 -9.94218 0.31071
y -26.36767 25.64223 -0.72544
z 17.81785 -18.05027 -0.23241
μ [Debye] 2.09112

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2999.48618913 Eh
Dispersion correction -0.0101667 Eh
Final Single Point Energy -2999.46891656 Eh
Nuclear Repulsion 689.56863156 Eh
Zero point vibrational energy 0.14979187 Eh
Total enthalpy -2999.30759741 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01384773 Eh
Rotational entropy 0.01414675 Eh
Translational entropy 0.01976578 Eh
Final entropy 0.04776026 Eh
Final Gibbs free energy -2999.35535767 Eh

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