GENERAL INFO

Title: S_15_P_1_15_F_1_P_1_15_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487342
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C3H10FN2S
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 1

Bond distances

Atom1 Atom2 Distance
C1 H10 1.087946
C1 H8 1.087601
C1 N2 1.472684
C1 H9 1.085893
N2 H11 1.014624
N2 S3 1.600561
S3 F4 1.622768
S3 N5 1.596231
N5 C7 1.462592
N5 C6 1.471286
C6 H14 1.089305
C6 H12 1.089177
C6 H13 1.087386
C7 H17 1.088237
C7 H15 1.090246
C7 H16 1.086718

Total SCF energy

Value Units
Total Energy -726.44735116 Eh
Nuclear Repulsion 443.48503667 Eh
Electronic Energy -1169.93238783 Eh
One Electron Energy -1865.15605959 Eh
Two Electron Energy 695.22367176 Eh
Potential Energy -1449.88456332 Eh
Kinetic Energy 723.43721216 Eh
Virial Ratio 2.00416088

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.84548 1.88908 0.04360
y 3.39608 -2.91185 0.48422
z -5.97564 5.27315 -0.70248
μ [Debye] 2.17150

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -726.44735116 Eh
Dispersion correction -0.00827212 Eh
Final Single Point Energy -726.42375135 Eh
Nuclear Repulsion 443.48503667 Eh
Zero point vibrational energy 0.14673804 Eh
Total enthalpy -726.2664217 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01214522 Eh
Rotational entropy 0.0133957 Eh
Translational entropy 0.01918937 Eh
Final entropy 0.04473029 Eh
Final Gibbs free energy -726.31115199 Eh

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