GENERAL INFO

Title: Si_37_P_1_37_F_1_P_1_37_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488614
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H11FPSi
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
Si1 P3 2.100771
Si1 F2 1.582600
Si1 H8 1.467507
P3 C4 1.839155
P3 C6 1.840406
C4 C5 1.522767
C4 H10 1.090874
C4 H9 1.091677
C5 H11 1.090776
C5 H12 1.089573
C5 H13 1.088521
C6 H15 1.090550
C6 H14 1.091361
C6 C7 1.525836
C7 H16 1.088611
C7 H17 1.089092
C7 H18 1.088849

Total SCF energy

Value Units
Total Energy -888.22603042 Eh
Nuclear Repulsion 459.45875832 Eh
Electronic Energy -1347.68478874 Eh
One Electron Energy -2124.83453912 Eh
Two Electron Energy 777.14975038 Eh
Potential Energy -1773.41678120 Eh
Kinetic Energy 885.19075078 Eh
Virial Ratio 2.00342896

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 6.10773 -5.34789 0.75984
y -13.42382 13.38691 -0.03691
z -0.84156 0.51365 -0.32791
μ [Debye] 2.10562

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -888.22603042 Eh
Dispersion correction -0.0094874 Eh
Final Single Point Energy -888.21517727 Eh
Nuclear Repulsion 459.45875832 Eh
Zero point vibrational energy 0.14979626 Eh
Total enthalpy -888.05370445 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01431228 Eh
Rotational entropy 0.01401921 Eh
Translational entropy 0.01931906 Eh
Final entropy 0.04765055 Eh
Final Gibbs free energy -888.10135499 Eh

Report data Creative Commons License
This HTML file Creative Commons License