GENERAL INFO

Title: S_37_P_1_37_F_P_1_37_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487633
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12F2P2S
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 S2 1.753540
S2 F3 1.754356
S2 P7 2.194517
S2 P4 2.193827
P4 C6 1.836549
P4 C5 1.843165
C5 H10 1.086471
C5 H11 1.091075
C5 H12 1.089345
C6 H14 1.092348
C6 H13 1.087199
C6 H15 1.087569
P7 C8 1.835916
P7 C9 1.843879
C8 H17 1.092419
C8 H18 1.087163
C8 H16 1.087390
C9 H20 1.089475
C9 H19 1.086678
C9 H21 1.091024

Total SCF energy

Value Units
Total Energy -1438.26986954 Eh
Nuclear Repulsion 850.90468574 Eh
Electronic Energy -2289.17455528 Eh
One Electron Energy -3682.05138774 Eh
Two Electron Energy 1392.87683246 Eh
Potential Energy -2872.32049372 Eh
Kinetic Energy 1434.05062418 Eh
Virial Ratio 2.00294219

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.16091 0.13291 -0.02800
y 1.02774 -0.83846 0.18928
z 0.56665 -0.46966 0.09698
μ [Debye] 0.54524

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1438.26986954 Eh
Dispersion correction -0.01293211 Eh
Final Single Point Energy -1438.25544549 Eh
Nuclear Repulsion 850.90468574 Eh
Zero point vibrational energy 0.16489377 Eh
Total enthalpy -1438.07581689 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01904439 Eh
Rotational entropy 0.01448861 Eh
Translational entropy 0.01979617 Eh
Final entropy 0.05332918 Eh
Final Gibbs free energy -1438.12914607 Eh

Report data Creative Commons License
This HTML file Creative Commons License