/Substrates/8-OTf 8OTf_A_opt

Title:	/Substrates/8-OTf 8OTf_A_opt
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/494261
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_A_opt
C	3.569414	-0.845572	-1.170923
C	2.794374	-1.759192	-0.200084
C	2.304576	1.775411	0.945110
C	1.369356	-1.350712	0.053835
C	1.934895	0.479924	1.694402
C	1.024718	-0.394059	0.906880
H	2.981748	-0.715993	-2.089717
H	3.348013	-1.816701	0.746424
H	1.429433	2.438207	0.905135
H	1.467758	0.726775	2.654547
H	4.483981	-1.380254	-1.460086
H	2.788602	-2.774119	-0.613067
H	3.059393	2.299141	1.546379
H	2.847717	-0.083985	1.914716
C	3.972297	0.538586	-0.637304
H	4.704548	0.944235	-1.346087
H	4.518625	0.423046	0.310702
C	2.829692	1.563518	-0.480249
H	3.170623	2.541243	-0.841699
H	1.999567	1.276736	-1.135226
H	0.585999	-1.850251	-0.510995
O	-0.355860	-0.096531	1.117165
S	-1.203119	0.788913	0.026443
C	-2.613336	-0.459315	-0.210637
O	-1.774155	1.936845	0.711958
O	-0.490128	0.891645	-1.240083
F	-3.488039	0.060274	-1.073554
F	-3.217238	-0.695804	0.951713
F	-2.129773	-1.602356	-0.704294

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	H11	1.098150
C1	H7	1.098328
C1	C2	1.542050
C1	C15	1.537191
C2	H12	1.095749
C2	H8	1.098044
C2	C4	1.503997
C3	C18	1.533719
C3	H13	1.097983
C3	H9	1.098532
C3	C5	1.541554
C4	C6	1.327270
C4	H21	1.087300
C5	H10	1.095916
C5	C6	1.487434
C5	H14	1.095343
C6	O22	1.427844
C15	H17	1.100245
C15	C18	1.542951
C15	H16	1.096866
C18	H20	1.095603
C18	H19	1.096734
O22	S23	1.640589
S23	O26	1.457051
S23	O25	1.453878
S23	C24	1.898155
C24	F27	1.334055
C24	F29	1.335692
C24	F28	1.331046

Total SCF energy

	Value	Units
Total Energy	-1273.98943738378102	Eh
Nuclear Repulsion	1453.07074764814843	Eh
Electronic Energy	-2727.06018503192945	Eh
One Electron Energy	-4641.15000687851625	Eh
Two Electron Energy	1914.08982184658680	Eh
Potential Energy	-2543.20962715337282	Eh
Kinetic Energy	1269.22018976959180	Eh
Virial Ratio	2.00375762035038

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	43.411359447	-42.266737678	1.144621769
y	3.149768361	-3.844478736	-0.694710375
z	0.649231629	-0.547192086	0.102039543
μ [Debye]			3.413203706

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1273.98943738	Eh
Dispersion correction	-0.01228312	Eh
Final Single Point Energy	-1273.97360602	Eh
Nuclear Repulsion	1453.07074765	Eh
Zero point vibrational energy	0.22141682	Eh


Total enthalpy	-1273.73553601	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.0225757	Eh
Rotational entropy	0.01554029	Eh
Translational entropy	0.02021496	Eh
Final entropy	0.05833096	Eh
Final Gibbs free energy	-1273.79386696	Eh

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