GENERAL INFO

Title: C_7_P_1_7_O_P_1_7_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487252
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CHFO
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 F2 1.333394
C1 H4 1.095011
C1 O3 1.174210

Total SCF energy

Value Units
Total Energy -213.34552715 Eh
Nuclear Repulsion 67.71545541 Eh
Electronic Energy -281.06098256 Eh
One Electron Energy -428.40825816 Eh
Two Electron Energy 147.34727560 Eh
Potential Energy -425.44369311 Eh
Kinetic Energy 212.09816596 Eh
Virial Ratio 2.00588106

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.36949 1.48165 0.11216
y 1.24788 -0.42102 0.82686
z 0.17580 -0.18694 -0.01114
μ [Debye] 2.12115

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -213.34552715 Eh
Dispersion correction -0.0006558 Eh
Final Single Point Energy -213.3348773 Eh
Nuclear Repulsion 67.71545541 Eh
Zero point vibrational energy 0.02175782 Eh
Total enthalpy -213.30917328 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00021365 Eh
Rotational entropy 0.0099093 Eh
Translational entropy 0.01783221 Eh
Final entropy 0.02795516 Eh
Final Gibbs free energy -213.33712844 Eh

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