GENERAL INFO

Title: S_28_P_1_28_O_P_1_28_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487516
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H4F2N2OS
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 1.372089
N2 F3 1.372523
N2 S4 1.839699
S4 N5 1.682134
S4 O10 1.456925
N5 C9 1.381995
N5 C6 1.379611
C6 C7 1.359044
C6 H11 1.076293
C7 H12 1.077584
C7 C8 1.425737
C8 C9 1.358153
C8 H13 1.077436
C9 H14 1.077118

Total SCF energy

Value Units
Total Energy -935.67231876 Eh
Nuclear Repulsion 664.10295969 Eh
Electronic Energy -1599.77527845 Eh
One Electron Energy -2607.47405889 Eh
Two Electron Energy 1007.69878044 Eh
Potential Energy -1867.36761445 Eh
Kinetic Energy 931.69529568 Eh
Virial Ratio 2.00426859

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.69697 12.03704 -0.65993
y -0.27727 -0.42495 -0.70222
z 1.73802 -1.84207 -0.10405
μ [Debye] 2.46363

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -935.67231876 Eh
Dispersion correction -0.00812314 Eh
Final Single Point Energy -935.65110259 Eh
Nuclear Repulsion 664.10295969 Eh
Zero point vibrational energy 0.08939965 Eh
Total enthalpy -935.55165567 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0108287 Eh
Rotational entropy 0.01414701 Eh
Translational entropy 0.01959027 Eh
Final entropy 0.04456598 Eh
Final Gibbs free energy -935.59622165 Eh

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