GENERAL INFO

Title: Se_5_P_1_5_F_1_P_1_5_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488206
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H8FSe
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
C1 H12 1.088810
C1 H10 1.091099
C1 H11 1.089631
C1 Se2 1.927417
Se2 C4 1.866099
Se2 F3 1.714567
C4 C9 1.395786
C4 C5 1.395757
C5 C6 1.384842
C5 H13 1.083592
C6 C7 1.386928
C6 H14 1.080761
C7 C8 1.392437
C7 H15 1.081578
C8 C9 1.380261
C8 H16 1.080932
C9 H17 1.081887

Total SCF energy

Value Units
Total Energy -2770.78443918 Eh
Nuclear Repulsion 720.10151746 Eh
Electronic Energy -3490.88595664 Eh
One Electron Energy -5260.56942913 Eh
Two Electron Energy 1769.68347248 Eh
Potential Energy -5537.09870296 Eh
Kinetic Energy 2766.31426378 Eh
Virial Ratio 2.00161593

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -16.67061 16.78280 0.11219
y 12.48002 -11.98916 0.49086
z 7.27487 -6.24625 1.02862
μ [Debye] 2.91098

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2770.78443918 Eh
Dispersion correction -0.01008512 Eh
Final Single Point Energy -2770.7645358 Eh
Nuclear Repulsion 720.10151746 Eh
Zero point vibrational energy 0.1349977 Eh
Total enthalpy -2770.6195457 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01066416 Eh
Rotational entropy 0.01417734 Eh
Translational entropy 0.01978102 Eh
Final entropy 0.04462251 Eh
Final Gibbs free energy -2770.66416821 Eh

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