GENERAL INFO

Title: S_14_P_1_14_F_P_1_14_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487333
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C2H8F2N2S
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
C1 H9 1.093463
C1 H8 1.085011
C1 H10 1.088577
C1 N2 1.454611
N2 S3 1.695105
N2 H11 1.008718
S3 N6 1.676264
S3 F5 1.696008
S3 F4 1.743842
N6 H12 1.008602
N6 C7 1.452646
C7 H15 1.088609
C7 H14 1.085613
C7 H13 1.092297

Total SCF energy

Value Units
Total Energy -787.12972332 Eh
Nuclear Repulsion 464.99280762 Eh
Electronic Energy -1252.12253094 Eh
One Electron Energy -2010.37855613 Eh
Two Electron Energy 758.25602520 Eh
Potential Energy -1571.01638211 Eh
Kinetic Energy 783.88665879 Eh
Virial Ratio 2.00413716

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.21584 -0.04681 -0.26265
y -7.90697 7.35972 -0.54725
z -3.81999 3.15235 -0.66764
μ [Debye] 2.29355

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -787.12972332 Eh
Dispersion correction -0.00713348 Eh
Final Single Point Energy -787.09479599 Eh
Nuclear Repulsion 464.99280762 Eh
Zero point vibrational energy 0.12135061 Eh
Total enthalpy -786.963809 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00988696 Eh
Rotational entropy 0.01335141 Eh
Translational entropy 0.01924452 Eh
Final entropy 0.04248289 Eh
Final Gibbs free energy -787.00629189 Eh

Report data Creative Commons License
This HTML file Creative Commons License