/high-field_ESIneg PFHxS_C11

Title:	/high-field_ESIneg PFHxS_C11
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495230
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_C11
S	-1.996207	-1.862161	0.112929
F	-0.631410	2.381838	-1.118463
F	0.275393	2.474277	0.857776
F	-1.182178	0.502487	1.766744
F	-2.293333	2.063634	0.769703
F	1.775667	1.761649	-1.266990
F	0.656885	-0.066846	-1.524087
F	-2.094774	0.183271	-1.579529
F	-3.625159	0.190561	-0.041217
F	1.303734	-0.347568	1.460059
F	2.752810	1.182276	0.956086
F	2.328085	-1.974368	-0.494819
F	3.836889	-1.186547	0.821586
F	3.617083	-0.378632	-1.169611
O	-2.671105	-2.523145	-0.973427
O	-0.552041	-1.924883	0.076059
O	-2.587422	-2.030423	1.415040
C	-0.215766	1.632098	-0.082205
C	-1.499128	0.981218	0.561839
C	1.024669	0.835120	-0.621436
C	-2.320786	-0.067909	-0.267228
C	1.973795	0.199503	0.453747
C	2.945796	-0.875071	-0.125684

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	O16	1.445998
S1	O17	1.439910
S1	C21	1.862582
S1	O15	1.439638
F2	C18	1.344879
F3	C18	1.354277
F4	C19	1.334705
F5	C19	1.358526
F6	C20	1.356169
F7	C20	1.328001
F8	C21	1.355104
F9	C21	1.348806
F10	C22	1.327001
F11	C22	1.350945
F12	C23	1.313880
F13	C23	1.337305
F14	C23	1.336735
C18	C20	1.569912
C18	C19	1.576533
C19	C21	1.569440
C20	C22	1.568715
C22	C23	1.560524

Total SCF energy

	Value	Units
Total Energy	-2150.82214410157576	Eh
Nuclear Repulsion	2974.30306597859180	Eh
Electronic Energy	-5125.12521247427867	Eh
One Electron Energy	-8939.05446554203081	Eh
Two Electron Energy	3813.92925306775214	Eh
Potential Energy	-4295.63037386805445	Eh
Kinetic Energy	2144.80822976647869	Eh
Virial Ratio	2.00280394034843

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-6.446382311	9.391207421	2.944825110
y	-6.387846324	8.819462206	2.431615881
z	0.533005375	-0.723234897	-0.190229522
μ [Debye]			9.719158201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2150.8221441	Eh
Dispersion correction	-0.01309906	Eh
Final Single Point Energy	-2150.86076585	Eh
Nuclear Repulsion	2974.30306598	Eh
Zero point vibrational energy	0.09062787	Eh


Total enthalpy	-2150.74847592	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03143586	Eh
Rotational entropy	0.01631198	Eh
Translational entropy	0.02083141	Eh
Final entropy	0.06857925	Eh
Final Gibbs free energy	-2150.81705517	Eh

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