/high-field_ESIneg PFHxS_C1

Title:	/high-field_ESIneg PFHxS_C1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495229
Program:	Orca 6.0.1 - RELEASE
Author:	Haack, Alexander: Ieritano, Christian
Formula:	C6F13O3S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

23
/high-field_ESIneg PFHxS_C1
S	-2.590079	-1.855605	0.254030
F	0.023368	-0.170684	-1.380415
F	-0.460666	1.938154	-1.459459
F	-0.839307	0.257378	1.547880
F	-1.698541	2.049189	0.693339
F	1.061719	2.179206	0.981175
F	1.964986	1.900790	-0.965430
F	-2.687868	0.227365	-1.413915
F	-3.643231	0.542362	0.511358
F	1.371113	-0.959331	0.857875
F	2.740777	0.521758	1.665589
F	2.777856	-0.705148	-1.610391
F	3.805145	-1.482802	0.117971
F	4.199854	0.526060	-0.543992
O	-2.805236	-1.907733	1.677982
O	-3.697542	-2.283478	-0.561981
O	-1.285142	-2.283346	-0.191146
C	-0.149344	0.919196	-0.634023
C	-1.317563	0.780770	0.409912
C	1.241528	1.288004	-0.002242
C	-2.569700	-0.017955	-0.084670
C	2.117043	0.095273	0.550002
C	3.246311	-0.395587	-0.410962

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
S1	C21	1.868714
S1	O15	1.441058
S1	O17	1.443608
S1	O16	1.440633
F2	C18	1.332205
F3	C18	1.347791
F4	C19	1.340761
F5	C19	1.354386
F6	C20	1.339284
F7	C20	1.351528
F8	C21	1.356848
F9	C21	1.349694
F10	C22	1.327926
F11	C22	1.347393
F12	C23	1.324352
F13	C23	1.331954
F14	C23	1.332807
C18	C20	1.571525
C18	C19	1.572799
C19	C21	1.565382
C20	C22	1.579274
C22	C23	1.561935

Total SCF energy

	Value	Units
Total Energy	-2150.81874169677030	Eh
Nuclear Repulsion	2992.91380684701562	Eh
Electronic Energy	-5143.73255140019683	Eh
One Electron Energy	-8976.47546766927189	Eh
Two Electron Energy	3832.74291626907461	Eh
Potential Energy	-4295.66410053469735	Eh
Kinetic Energy	2144.84535883792751	Eh
Virial Ratio	2.00278499465438

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-8.417866009	12.446784600	4.028918592
y	-6.406071308	9.086936213	2.680864905
z	0.988881274	-1.388889404	-0.400008130
μ [Debye]			12.342576454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2150.8187417	Eh
Dispersion correction	-0.01226436	Eh
Final Single Point Energy	-2150.85959722	Eh
Nuclear Repulsion	2992.91380685	Eh
Zero point vibrational energy	0.09058946	Eh


Total enthalpy	-2150.74726432	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03181947	Eh
Rotational entropy	0.0163768	Eh
Translational entropy	0.02083141	Eh
Final entropy	0.06902769	Eh
Final Gibbs free energy	-2150.81629201	Eh

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