GENERAL INFO

Title: S_31_P_1_31_O_P_1_31_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487564
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H6F2N2OS
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 1.371966
N2 F3 1.376728
N2 S4 1.851651
S4 N5 1.663179
S4 O11 1.460396
N5 C6 1.401032
N5 C10 1.402994
C6 H12 1.081703
C6 C7 1.326298
C7 C8 1.499066
C7 H13 1.081292
C8 H14 1.095899
C8 H15 1.096615
C8 C9 1.499210
C9 H16 1.081477
C9 C10 1.326804
C10 H17 1.079991

Total SCF energy

Value Units
Total Energy -974.88784449 Eh
Nuclear Repulsion 766.59670230 Eh
Electronic Energy -1741.48454678 Eh
One Electron Energy -2864.56263706 Eh
Two Electron Energy 1123.07809028 Eh
Potential Energy -1945.42961299 Eh
Kinetic Energy 970.54176851 Eh
Virial Ratio 2.00447799

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.15043 16.98963 -1.16080
y -0.30550 -0.40703 -0.71253
z -0.81105 0.51906 -0.29199
μ [Debye] 3.54070

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -974.88784449 Eh
Dispersion correction -0.01043874 Eh
Final Single Point Energy -974.86269998 Eh
Nuclear Repulsion 766.5967023 Eh
Zero point vibrational energy 0.11899853 Eh
Total enthalpy -974.73239822 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01307668 Eh
Rotational entropy 0.01446084 Eh
Translational entropy 0.01970506 Eh
Final entropy 0.04724258 Eh
Final Gibbs free energy -974.7796408 Eh

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