/Substrates/8-OTf 8OTf_D_opt

Title:	/Substrates/8-OTf 8OTf_D_opt
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/494267
Program:	Orca 6.0.1 - RELEASE
Author:	Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen
Formula:	C9H13F3O3S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( r2scan-3c )

JOB |

Atomic coordinates [Å]

29
/Substrates/8-OTf 8OTf_D_opt
C	-1.842253	0.509048	0.035427
C	-0.826830	1.250253	0.935471
C	0.984760	-1.240732	0.253462
C	0.331581	1.836603	0.177770
C	1.995980	-0.135195	-0.059031
C	1.461723	1.250083	-0.201821
H	-1.887688	1.017481	-0.936888
H	-0.488923	0.593648	1.742706
H	1.548824	-2.180430	0.256689
H	2.495013	-0.373795	-1.009083
H	-2.840166	0.603119	0.481644
H	-1.338666	2.086390	1.423642
H	0.602033	-1.132111	1.272895
H	2.791342	-0.128165	0.700589
C	-1.560643	-0.979692	-0.177450
H	-2.335655	-1.371010	-0.849236
H	-1.691786	-1.509622	0.777490
C	-0.185682	-1.344348	-0.750925
H	-0.242285	-2.375029	-1.119405
H	0.021475	-0.719878	-1.630935
H	0.221103	2.875475	-0.129380
O	2.343612	2.078513	-0.982004
S	3.505085	2.924692	-0.190092
C	5.019390	2.109349	-0.993293
O	3.472629	4.291042	-0.683297
O	3.520361	2.579632	1.225241
F	5.058801	0.810214	-0.681310
F	6.115412	2.708512	-0.525278
F	4.965356	2.245589	-2.317150

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	C15	1.530022
C1	H11	1.097173
C1	H7	1.098164
C1	C2	1.546140
C2	H8	1.094047
C2	H12	1.095177
C2	C4	1.503274
C3	H13	1.094314
C3	C5	1.530500
C3	H9	1.095998
C3	C18	1.545789
C4	H21	1.088945
C4	C6	1.328652
C5	H14	1.099851
C5	H10	1.099346
C5	C6	1.491581
C6	O22	1.439691
C15	C18	1.533742
C15	H17	1.099970
C15	H16	1.097757
C18	H19	1.096031
C18	H20	1.098769
O22	S23	1.640781
S23	O26	1.456869
S23	O25	1.453003
S23	C24	1.898166
C24	F28	1.333904
C24	F29	1.331945
C24	F27	1.336652

Total SCF energy

	Value	Units
Total Energy	-1273.98462990374037	Eh
Nuclear Repulsion	1408.62084020940893	Eh
Electronic Energy	-2682.60547011314929	Eh
One Electron Energy	-4552.29657089019111	Eh
Two Electron Energy	1869.69110077704181	Eh
Potential Energy	-2543.19521513685686	Eh
Kinetic Energy	1269.21058523311672	Eh
Virial Ratio	2.00376142834465

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-40.869877533	39.880293689	-0.989583843
y	-21.730694941	20.420836384	-1.309858557
z	7.414871001	-7.429515956	-0.014644955
μ [Debye]			4.172901677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1273.9846299	Eh
Dispersion correction	-0.01170841	Eh
Final Single Point Energy	-1273.96833127	Eh
Nuclear Repulsion	1408.62084021	Eh
Zero point vibrational energy	0.22139635	Eh


Total enthalpy	-1273.73014011	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02282922	Eh
Rotational entropy	0.01565106	Eh
Translational entropy	0.02021496	Eh
Final entropy	0.05869525	Eh
Final Gibbs free energy	-1273.78883536	Eh

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