/Substrates/5-OTf 5OTf_opt

Title:	/Substrates/5-OTf 5OTf_opt
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/494253
Program:	Orca 6.0.1 - RELEASE
Author:	Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen
Formula:	C6H7F3O3S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( r2scan-3c )

JOB |

Atomic coordinates [Å]

20
/Substrates/5-OTf 5OTf_opt
C	1.552596	0.841854	0.092521
C	2.183521	0.291055	1.123878
C	3.656396	0.204711	0.834862
C	3.738826	0.477769	-0.690793
C	2.442336	1.237172	-1.048280
H	1.718170	0.005611	2.060747
H	4.199511	0.963884	1.416534
H	4.085233	-0.766198	1.106854
H	4.641619	1.025002	-0.973465
H	3.745846	-0.478596	-1.223114
H	2.578259	2.328552	-1.049357
H	2.035851	0.954679	-2.023610
O	0.199699	1.221013	0.127715
S	-0.878888	0.377866	-0.791633
O	-0.199150	-0.363244	-1.844758
O	-1.995139	1.276076	-1.016129
C	-1.449155	-0.892230	0.503883
F	-2.408715	-1.640714	-0.041150
F	-0.425005	-1.670463	0.860672
F	-1.925772	-0.263334	1.576493

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	O13	1.405464
C1	C5	1.499780
C1	C2	1.328587
C2	C3	1.503445
C2	H6	1.084322
C3	C4	1.552088
C3	H8	1.095694
C3	H7	1.099845
C4	H9	1.092887
C4	C5	1.544466
C4	H10	1.094554
C5	H12	1.093755
C5	H11	1.099812
O13	S14	1.649075
S14	O16	1.450240
S14	C17	1.901765
S14	O15	1.456146
C17	F19	1.334851
C17	F20	1.331603
C17	F18	1.333433

Total SCF energy

	Value	Units
Total Energy	-1156.08728105262162	Eh
Nuclear Repulsion	1062.49588733330120	Eh
Electronic Energy	-2218.58316838592282	Eh
One Electron Energy	-3704.24473440217980	Eh
Two Electron Energy	1485.66156601625698	Eh
Potential Energy	-2308.08200652777668	Eh
Kinetic Energy	1151.99472547515529	Eh
Virial Ratio	2.00355258187122

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	25.665980439	-24.369187682	1.296792757
y	6.969085248	-7.125037559	-0.155952311
z	-2.625834178	3.234994864	0.609160685
μ [Debye]			3.663249752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1156.08728105	Eh
Dispersion correction	-0.00739927	Eh
Final Single Point Energy	-1156.07097037	Eh
Nuclear Repulsion	1062.49588733	Eh
Zero point vibrational energy	0.1348337	Eh


Total enthalpy	-1155.92264927	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01723652	Eh
Rotational entropy	0.01492872	Eh
Translational entropy	0.01996306	Eh
Final entropy	0.0521283	Eh
Final Gibbs free energy	-1155.97477758	Eh

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