GENERAL INFO

Title: C_35_P_1_35_F_P_1_35_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487117
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CH3F2P
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
C1 F3 1.355389
C1 H5 1.093579
C1 F2 1.356917
P4 C1 1.870446
P4 H6 1.413075
P4 H7 1.414158

Total SCF energy

Value Units
Total Energy -580.06851132 Eh
Nuclear Repulsion 172.44246217 Eh
Electronic Energy -752.51097349 Eh
One Electron Energy -1146.71660568 Eh
Two Electron Energy 394.20563219 Eh
Potential Energy -1158.34662108 Eh
Kinetic Energy 578.27810976 Eh
Virial Ratio 2.00309609

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.82776 -2.50740 0.32036
y -1.66476 1.22061 -0.44415
z 0.61032 -0.44570 0.16462
μ [Debye] 1.45349

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -580.06851132 Eh
Dispersion correction -0.00215652 Eh
Final Single Point Energy -580.05187377 Eh
Nuclear Repulsion 172.44246217 Eh
Zero point vibrational energy 0.04175684 Eh
Total enthalpy -580.00449301 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00292494 Eh
Rotational entropy 0.01201443 Eh
Translational entropy 0.01862439 Eh
Final entropy 0.03356376 Eh
Final Gibbs free energy -580.03805678 Eh

Report data Creative Commons License
This HTML file Creative Commons License