GENERAL INFO

Title: Se_37_P_1_37_F_P_1_37_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488125
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12F2P2Se
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 1.857407
Se2 P4 2.315342
Se2 F3 1.857241
Se2 P7 2.315089
P4 C6 1.837371
P4 C5 1.845505
C5 H10 1.091099
C5 H12 1.089651
C5 H11 1.087980
C6 H13 1.092002
C6 H14 1.087752
C6 H15 1.087526
P7 C8 1.837261
P7 C9 1.845108
C8 H16 1.087652
C8 H18 1.091973
C8 H17 1.087558
C9 H21 1.091168
C9 H20 1.089676
C9 H19 1.087907

Total SCF energy

Value Units
Total Energy -3441.00624139 Eh
Nuclear Repulsion 1146.01008479 Eh
Electronic Energy -4587.01632618 Eh
One Electron Energy -7065.33155952 Eh
Two Electron Energy 2478.31523334 Eh
Potential Energy -6876.65908808 Eh
Kinetic Energy 3435.65284669 Eh
Virial Ratio 2.00155819

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.29772 0.28963 -0.00808
y 11.42661 -11.15283 0.27378
z -0.10854 0.10266 -0.00587
μ [Debye] 0.69635

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3441.00624139 Eh
Dispersion correction -0.01291904 Eh
Final Single Point Energy -3440.98901478 Eh
Nuclear Repulsion 1146.01008479 Eh
Zero point vibrational energy 0.16350589 Eh
Total enthalpy -3440.81018357 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02023393 Eh
Rotational entropy 0.01462794 Eh
Translational entropy 0.02010549 Eh
Final entropy 0.05496736 Eh
Final Gibbs free energy -3440.86515093 Eh

Report data Creative Commons License
This HTML file Creative Commons License