GENERAL INFO

Title: Se_37_P_1_37_F_1_P_1_37_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488122
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12FP2Se
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
F1 Se2 1.730794
Se2 P6 2.343859
Se2 P3 2.297269
P3 C5 1.836118
P3 C4 1.836128
C4 H9 1.091837
C4 H10 1.087926
C4 H11 1.088389
C5 H14 1.092103
C5 H13 1.088378
C5 H12 1.088664
P6 C7 1.835310
P6 C8 1.842351
C7 H17 1.088920
C7 H15 1.089065
C7 H16 1.092853
C8 H19 1.088927
C8 H20 1.092942
C8 H18 1.089223

Total SCF energy

Value Units
Total Energy -3341.08735036 Eh
Nuclear Repulsion 955.59873025 Eh
Electronic Energy -4296.68608061 Eh
One Electron Energy -6524.37194979 Eh
Two Electron Energy 2227.68586918 Eh
Potential Energy -6677.38671937 Eh
Kinetic Energy 3336.29936901 Eh
Virial Ratio 2.00143512

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.13982 -0.20901 -0.06919
y -12.43740 12.06715 -0.37026
z 4.46464 -3.77673 0.68791
μ [Debye] 1.99350

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3341.08735036 Eh
Dispersion correction -0.01201656 Eh
Final Single Point Energy -3341.07751592 Eh
Nuclear Repulsion 955.59873025 Eh
Zero point vibrational energy 0.16056136 Eh
Total enthalpy -3340.90244477 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01931015 Eh
Rotational entropy 0.01446611 Eh
Translational entropy 0.01998821 Eh
Final entropy 0.05376447 Eh
Final Gibbs free energy -3340.95620924 Eh

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