/Substrates/8-OTf 8OTf_C_opt

Title:	/Substrates/8-OTf 8OTf_C_opt
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/494265
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_C_opt
C	1.187897	-1.542437	0.011687
C	1.880236	-0.469558	-0.369020
C	-0.265330	-1.834893	0.266769
H	-0.427321	-1.798998	1.356874
C	1.637435	0.972210	-0.685184
H	2.134308	1.180709	-1.643379
C	-0.600328	1.203540	0.559332
H	0.060020	0.762644	1.317982
H	1.822516	-2.410733	0.189459
C	0.211686	1.514836	-0.710860
H	0.294945	2.597938	-0.852835
H	2.209221	1.536860	0.067139
H	-0.313153	1.141748	-1.597590
C	-1.362067	-1.028724	-0.437172
H	-2.249997	-1.667401	-0.519197
H	-0.395491	-2.891986	0.003911
H	-1.049561	-0.821551	-1.467702
C	-1.768596	0.257765	0.281934
H	-2.260415	-0.001276	1.229194
H	-0.988701	2.127979	1.001117
H	-2.520419	0.779634	-0.326112
O	3.298287	-0.730901	-0.532392
S	4.252777	-0.627802	0.794119
C	5.518600	0.591720	0.076965
F	6.047290	0.099594	-1.041997
F	6.479697	0.776320	0.983525
F	4.927535	1.760607	-0.185937
O	3.556220	0.045828	1.883527
O	4.949887	-1.892710	0.962268

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	H9	1.090084
C1	C2	1.332419
C1	C3	1.504150
C2	O22	1.451158
C2	C5	1.495863
C3	H16	1.097033
C3	H4	1.102660
C3	C14	1.532408
C5	H12	1.100799
C5	H6	1.099314
C5	C10	1.525733
C7	C18	1.528493
C7	H8	1.098180
C7	H20	1.095717
C7	C10	1.539370
C10	H11	1.095536
C10	H13	1.095874
C14	C18	1.528867
C14	H17	1.096619
C14	H15	1.096839
C18	H21	1.098774
C18	H19	1.098312
O22	S23	1.637471
S23	O29	1.454039
S23	O28	1.458005
S23	C24	1.898381
C24	F25	1.331832
C24	F26	1.334030
C24	F27	1.335954

Total SCF energy

	Value	Units
Total Energy	-1273.98099959507886	Eh
Nuclear Repulsion	1424.37488650986347	Eh
Electronic Energy	-2698.35588610494233	Eh
One Electron Energy	-4583.76172651024353	Eh
Two Electron Energy	1885.40584040530121	Eh
Potential Energy	-2543.19117982636180	Eh
Kinetic Energy	1269.21018023128272	Eh
Virial Ratio	2.00375888835286

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-46.254431837	44.882958998	-1.371472839
y	-1.420845234	1.861773282	0.440928048
z	-2.551969490	1.965673297	-0.586296193
μ [Debye]			3.953373176

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1273.9809996	Eh
Dispersion correction	-0.01177564	Eh
Final Single Point Energy	-1273.96433269	Eh
Nuclear Repulsion	1424.37488651	Eh
Zero point vibrational energy	0.2213953	Eh


Total enthalpy	-1273.7261579	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02283025	Eh
Rotational entropy	0.0156277	Eh
Translational entropy	0.02021496	Eh
Final entropy	0.05867292	Eh
Final Gibbs free energy	-1273.78483081	Eh

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