/Substrates/6-OTf 6OTf_opt

Title:	/Substrates/6-OTf 6OTf_opt
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/494255
Program:	Orca 6.1.0 - RELEASE
Author:	Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen
Formula:	C7H9F3O3S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( r2scan-3c )

JOB |

Atomic coordinates [Å]

23
/Substrates/6-OTf 6OTf_opt
C	2.708220	1.859457	-0.154927
C	1.482948	1.182819	0.386403
C	1.450444	-0.125707	0.609408
C	2.587491	-1.078956	0.445080
C	3.903975	-0.309225	0.288905
C	3.731138	0.853622	-0.689069
H	0.603346	1.783232	0.606015
H	2.411344	2.561166	-0.945227
H	3.157212	2.476441	0.638386
H	2.619749	-1.740728	1.320121
H	2.405055	-1.722778	-0.425588
H	4.213056	0.083550	1.266781
H	4.691523	-0.990975	-0.049368
H	4.688959	1.353964	-0.869302
H	3.383838	0.462412	-1.654764
O	0.270025	-0.677300	1.192065
S	-0.763084	-1.524857	0.244244
O	-1.581738	-2.301738	1.156160
O	-0.080767	-2.084634	-0.914737
C	-1.870412	-0.116286	-0.402048
F	-2.256839	0.661910	0.609714
F	-2.941131	-0.664113	-0.978129
F	-1.211104	0.617778	-1.301311

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	C6	1.530808
C1	H9	1.100731
C1	H8	1.097773
C1	C2	1.500723
C2	C3	1.327791
C2	H7	1.087394
C3	O16	1.427282
C3	C4	1.492837
C4	H11	1.098113
C4	H10	1.097579
C4	C5	1.532973
C5	H13	1.095191
C5	H12	1.098201
C5	C6	1.529222
C6	H15	1.098285
C6	H14	1.095558
O16	S17	1.638301
S17	O18	1.450975
S17	O19	1.456758
S17	C20	1.904715
C20	F23	1.334995
C20	F21	1.333633
C20	F22	1.333575

Total SCF energy

	Value	Units
Total Energy	-1195.37846871909915	Eh
Nuclear Repulsion	1190.23474713932592	Eh
Electronic Energy	-2385.61321585842506	Eh
One Electron Energy	-4011.39694101944588	Eh
Two Electron Energy	1625.78372516102104	Eh
Potential Energy	-2387.06440744865176	Eh
Kinetic Energy	1191.68593872955284	Eh
Virial Ratio	2.00309857645336

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	31.681751689	-30.459410677	1.222341012
y	5.540259626	-4.450040265	1.090219361
z	1.338285499	-1.506600933	-0.168315434
μ [Debye]			4.185119529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1195.37846872	Eh
Dispersion correction	-0.00887414	Eh
Final Single Point Energy	-1195.38246301	Eh
Nuclear Repulsion	1190.23474714	Eh
Zero point vibrational energy	0.16397239	Eh


Total enthalpy	-1195.20407307	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01886312	Eh
Rotational entropy	0.01516036	Eh
Translational entropy	0.0200521	Eh
Final entropy	0.05407557	Eh
Final Gibbs free energy	-1195.25814865	Eh

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