GENERAL INFO

Title: S_27_P_1_27_F_P_1_27_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487501
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H6F2N2S
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 H10 1.008108
N1 H11 1.007911
N1 S2 1.664579
S2 N5 1.700689
S2 F4 1.699807
S2 F3 1.708418
N5 C9 1.376717
N5 C6 1.379918
C6 C7 1.359361
C6 H12 1.074655
C7 H13 1.077367
C7 C8 1.422381
C8 C9 1.359898
C8 H14 1.077558
C9 H15 1.074131

Total SCF energy

Value Units
Total Energy -861.95197821 Eh
Nuclear Repulsion 594.98141885 Eh
Electronic Energy -1456.93339705 Eh
One Electron Energy -2369.33887475 Eh
Two Electron Energy 912.40547769 Eh
Potential Energy -1720.11293789 Eh
Kinetic Energy 858.16095969 Eh
Virial Ratio 2.00441761

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.51361 -6.35654 -0.84294
y -3.80575 3.50075 -0.30500
z -1.43387 1.24236 -0.19151
μ [Debye] 2.32994

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -861.95197821 Eh
Dispersion correction -0.00845296 Eh
Final Single Point Energy -861.92270387 Eh
Nuclear Repulsion 594.98141885 Eh
Zero point vibrational energy 0.11005819 Eh
Total enthalpy -861.80332685 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00905247 Eh
Rotational entropy 0.01383009 Eh
Translational entropy 0.01946576 Eh
Final entropy 0.04234831 Eh
Final Gibbs free energy -861.84567516 Eh

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