GENERAL INFO

Title: /Precursor 2_mono
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337121
Program: Orca 5.0.4 - RELEASE
Author: Lee, Arthur
Formula: C3H4FO2
Calculation type: Geometry optimization Minimum
Method: DFT ( M062X )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge -1

Bond distances

Atom1 Atom2 Distance
C1 H10 1.092990
C1 H3 1.092010
C1 C4 1.515115
C1 H2 1.088831
C4 H5 1.093066
C4 C6 1.554172
C4 F9 1.398318
C6 O7 1.237145
C6 O8 1.249508

Total SCF energy

Value Units
Total Energy -367.08754900 Eh
Nuclear Repulsion 238.60810312 Eh
Electronic Energy -605.69565212 Eh
One Electron Energy -987.30077585 Eh
Two Electron Energy 381.60512372 Eh
Potential Energy -732.83345785 Eh
Kinetic Energy 365.74590885 Eh
Virial Ratio 2.00366823

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 1.23856 -0.68181 0.55675
y -3.45194 1.48461 -1.96733
z -5.33148 4.93250 -0.39898
μ [Debye] 5.29497

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -367.087549 Eh
Final Single Point Energy -367.09161374
Nuclear Repulsion 238.60810312 Eh
Zero point vibrational energy 0.07048177 Eh
Total enthalpy -367.01414052 Eh
Final Gibbs free energy -367.05085403 Eh

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