/fia frq_bOTf3

Title:	/fia frq_bOTf3
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/4579
Program:	Orca 5.0.2 - RELEASE
Author:	Martins, Frederico
Formula:	C3BF9O9S3
Calculation type:	Single point Minimum
Method:	DFT ( BP86 )

JOB |

Atomic coordinates [Å]

25
/fia frq_bOTf3
B	2.099688	-3.733114	-0.417562
S	3.998501	-1.900655	0.293496
O	2.983227	-2.706613	-0.701864
O	4.979301	-1.305936	-0.569775
O	4.338409	-2.705388	1.435825
S	1.043235	-5.428619	1.431177
O	1.920754	-4.165440	0.880671
O	1.592337	-5.737376	2.721161
O	0.859905	-6.412173	0.397716
S	1.497227	-3.847410	-3.026341
O	0.929575	-2.535571	-3.193301
O	1.383901	-4.288190	-1.454008
O	2.795999	-4.207585	-3.530277
C	-0.599789	-4.521676	1.693703
C	2.799205	-0.542683	0.852056
C	0.238419	-5.133467	-3.617392
F	-1.017090	-4.008121	0.529816
F	-0.435723	-3.546830	2.590300
F	-1.484545	-5.416339	2.142349
F	1.706915	-1.106731	1.384426
F	2.457613	0.212796	-0.192897
F	3.427206	0.195058	1.771214
F	-0.945009	-4.902543	-3.044595
F	0.140518	-4.999553	-4.944700
F	0.667096	-6.359556	-3.310594

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O3	1.383898
B1	O7	1.379975
B1	O12	1.376474
S2	C15	1.895887
S2	O3	1.634347
S2	O5	1.438071
S2	O4	1.435582
S6	C14	1.894992
S6	O7	1.633621
S6	O9	1.438412
S6	O8	1.435584
S10	C16	1.894170
S10	O12	1.636875
S10	O11	1.439106
S10	O13	1.438918
C14	F17	1.338847
C14	F19	1.335851
C14	F18	1.334589
C15	F20	1.339651
C15	F22	1.335477
C15	F21	1.333927
C16	F24	1.337634
C16	F23	1.334887
C16	F25	1.334610

Solvation input


CPCM Dielectric	-0.01184313Eh
Parameters:
Epsilon	9.0800
Refrac	1.4240
Epsilon function type	CPCM
Radii (Å):
B	2.3040
S	2.1600
O	1.8240
C	2.0400
F	1.7640

Total SCF energy

	Value	Units
Total Energy	-2910.40281523	Eh
Nuclear Repulsion	3472.04783617	Eh
Electronic Energy	-6382.45065140	Eh
One Electron Energy	-10940.32314003	Eh
Two Electron Energy	4557.87248863	Eh
Potential Energy	-5812.47123725	Eh
Kinetic Energy	2902.06842202	Eh
Virial Ratio	2.00287188

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.11002	-9.60993	-1.49992
y	-1.92371	2.22578	0.30208
z	-0.44796	0.56220	0.11424
μ [Debye]			3.89986

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2910.40281523	Eh
Final Single Point Energy	-2910.45756271
CPCM Dielectric	-0.01184313	Eh
Nuclear Repulsion	3472.04783617	Eh
Zero point vibrational energy	0.087491	Eh


Total enthalpy	-2910.34311934	Eh
Final Gibbs free energy	-2910.42442808	Eh

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