GENERAL INFO

Title: C_28_P_1_28_O_P_1_28_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487024
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H4F2N2O
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 1.379628
N2 F3 1.351269
N2 C4 1.464321
C4 N5 1.373001
C4 O10 1.187420
N5 C6 1.386142
N5 C9 1.389728
C6 H11 1.075891
C6 C7 1.353297
C7 C8 1.430266
C7 H12 1.077313
C8 H13 1.077329
C8 C9 1.353182
C9 H14 1.075259

Total SCF energy

Value Units
Total Energy -576.02436310 Eh
Nuclear Repulsion 536.24932421 Eh
Electronic Energy -1112.27368731 Eh
One Electron Energy -1854.07904361 Eh
Two Electron Energy 741.80535630 Eh
Potential Energy -1148.41003495 Eh
Kinetic Energy 572.38567185 Eh
Virial Ratio 2.00635706

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.36533 -11.40808 0.95725
y -2.69896 2.90717 0.20821
z 0.91807 -0.68366 0.23442
μ [Debye] 2.56033

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -576.0243631 Eh
Dispersion correction -0.00742832 Eh
Final Single Point Energy -575.99839967 Eh
Nuclear Repulsion 536.24932421 Eh
Zero point vibrational energy 0.09544095 Eh
Total enthalpy -575.89391817 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00899395 Eh
Rotational entropy 0.01392075 Eh
Translational entropy 0.01940814 Eh
Final entropy 0.04232285 Eh
Final Gibbs free energy -575.93624102 Eh

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