GENERAL INFO

Title: Se_6_P_1_6_F_P_1_6_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488221
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H10F2Se
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 1.836365
Se2 C10 1.935535
Se2 F9 1.833264
Se2 C3 1.930606
C3 C8 1.387335
C3 C4 1.388310
C4 H16 1.080083
C4 C5 1.385968
C5 C6 1.387336
C5 H17 1.081888
C6 C7 1.385579
C6 H18 1.081994
C7 C8 1.387868
C7 H19 1.081747
C8 H20 1.079822
C10 C15 1.388619
C10 C11 1.388289
C11 H21 1.078980
C11 C12 1.387969
C12 C13 1.385260
C12 H22 1.081867
C13 H23 1.081946
C13 C14 1.386673
C14 C15 1.385965
C14 H24 1.081771
C15 H25 1.079058

Total SCF energy

Value Units
Total Energy -3062.02704029 Eh
Nuclear Repulsion 1415.18493280 Eh
Electronic Energy -4477.21197309 Eh
One Electron Energy -7062.52040800 Eh
Two Electron Energy 2585.30843491 Eh
Potential Energy -6117.50901105 Eh
Kinetic Energy 3055.48197076 Eh
Virial Ratio 2.00214207

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.91330 -0.87784 0.03546
y -25.27806 24.25121 -1.02685
z -5.75346 5.51751 -0.23595
μ [Debye] 2.67957

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3062.02704029 Eh
Dispersion correction -0.01798004 Eh
Final Single Point Energy -3061.99548471 Eh
Nuclear Repulsion 1415.1849328 Eh
Zero point vibrational energy 0.19263297 Eh
Total enthalpy -3061.78888442 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01740998 Eh
Rotational entropy 0.01544708 Eh
Translational entropy 0.02028407 Eh
Final entropy 0.05314113 Eh
Final Gibbs free energy -3061.84202555 Eh

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