GENERAL INFO

Title: C_31_P_1_31_O_P_1_31_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487072
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H6F2N2O
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 N2 1.350316
N2 F3 1.384664
N2 C4 1.471983
C4 N5 1.360302
C4 O11 1.194082
N5 C6 1.407117
N5 C10 1.406593
C6 H12 1.077594
C6 C7 1.326191
C7 H13 1.081428
C7 C8 1.494644
C8 H14 1.095504
C8 H15 1.096772
C8 C9 1.495163
C9 C10 1.326087
C9 H16 1.081423
C10 H17 1.078302

Total SCF energy

Value Units
Total Energy -615.24295389 Eh
Nuclear Repulsion 628.56427860 Eh
Electronic Energy -1243.80723249 Eh
One Electron Energy -2090.76816389 Eh
Two Electron Energy 846.96093140 Eh
Potential Energy -1226.49436055 Eh
Kinetic Energy 611.25140666 Eh
Virial Ratio 2.00653012

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.92135 16.41752 -1.50383
y 0.80924 -1.26707 -0.45782
z -3.52625 3.25859 -0.26767
μ [Debye] 4.05316

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -615.24295389 Eh
Dispersion correction -0.00964709 Eh
Final Single Point Energy -615.21226046 Eh
Nuclear Repulsion 628.5642786 Eh
Zero point vibrational energy 0.1252441 Eh
Total enthalpy -615.07678365 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0110877 Eh
Rotational entropy 0.01427003 Eh
Translational entropy 0.01953798 Eh
Final entropy 0.04489571 Eh
Final Gibbs free energy -615.12167936 Eh

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