GENERAL INFO

Title: C_19_P_1_19_F_P_1_19_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486901
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C3H8F2N2
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
N1 H8 1.009360
N1 H9 1.008320
N1 C2 1.400600
C2 N5 1.402516
C2 F3 1.374226
C2 F4 1.375067
N5 C6 1.454983
N5 H10 1.011195
C6 H12 1.089425
C6 C7 1.517393
C6 H11 1.096592
C7 H14 1.089678
C7 H15 1.089496
C7 H13 1.091673

Total SCF energy

Value Units
Total Energy -427.50051537 Eh
Nuclear Repulsion 347.88823660 Eh
Electronic Energy -775.38875198 Eh
One Electron Energy -1278.24462625 Eh
Two Electron Energy 502.85587427 Eh
Potential Energy -852.22736497 Eh
Kinetic Energy 424.72684960 Eh
Virial Ratio 2.00653047

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.22241 -10.95639 0.26602
y 7.19560 -6.71473 0.48087
z 0.75576 -0.97539 -0.21963
μ [Debye] 1.50427

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -427.50051537 Eh
Dispersion correction -0.00614397 Eh
Final Single Point Energy -427.46697088 Eh
Nuclear Repulsion 347.8882366 Eh
Zero point vibrational energy 0.1272971 Eh
Total enthalpy -427.33112881 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00796117 Eh
Rotational entropy 0.01318744 Eh
Translational entropy 0.0190076 Eh
Final entropy 0.04015621 Eh
Final Gibbs free energy -427.37128503 Eh

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