TSAB24

Title:	TSAB24
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484691
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H11F6
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

33
TSAB24
C	-0.165353	-2.691199	-0.027444
C	1.137864	-2.216155	-0.087436
C	1.382114	-0.854892	-0.085546
C	0.310850	0.042939	-0.033561
C	-1.002312	-0.436009	0.041549
C	-1.230250	-1.797562	0.040452
H	2.401971	-0.490712	-0.133290
H	-1.844634	0.239397	0.120497
C	0.615965	1.465652	-0.033505
H	1.645264	1.746837	0.179916
H	0.402226	2.060955	-1.264422
H	-1.296297	2.240335	-0.568404
C	-0.010575	3.943868	-0.098844
C	-0.880257	4.858078	-0.700108
C	1.064720	4.400817	0.669892
C	-0.664423	6.218168	-0.552634
H	-1.722435	4.502325	-1.284933
C	1.272959	5.760373	0.816378
H	1.722059	3.706192	1.180989
C	0.413134	6.667073	0.201514
H	-1.336805	6.927005	-1.020281
H	2.098153	6.118039	1.420195
H	0.579493	7.731252	0.322801
C	-0.279565	2.515095	-0.295411
C	-2.639302	-2.347450	0.146576
F	-3.555421	-1.380094	-0.018931
F	-2.839630	-2.904431	1.348796
F	-2.852919	-3.287041	-0.783089
C	2.282195	-3.210308	-0.126532
F	3.442725	-2.606786	-0.423804
F	2.057306	-4.159025	-1.044286
F	2.422400	-3.813092	1.062657
H	-0.354294	-3.759370	-0.030219

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C6	1.391834
C1	H33	1.084756
C1	C2	1.388395
C2	C3	1.383003
C2	C29	1.516365
C3	C4	1.398717
C3	H7	1.083981
C4	C9	1.455063
C4	C5	1.399795
C5	H8	1.082549
C5	C6	1.380501
C6	C25	1.516267
C9	H10	1.088150
C9	H11	1.383917
C9	C24	1.404243
H11	C24	1.268883
H12	C24	1.088008
C13	C24	1.467101
C13	C14	1.397729
C13	C15	1.398577
C14	H17	1.085285
C14	C16	1.384983
C15	H19	1.084352
C15	C18	1.383190
C16	H21	1.083163
C16	C20	1.389742
C18	H22	1.083266
C18	C20	1.392646
C20	H23	1.083911
C25	F27	1.340034
C25	F26	1.342551
C25	F28	1.338933
C29	F31	1.338996
C29	F30	1.341432
C29	F32	1.340588

Total SCF energy

	Value	Units
Total Energy	-1215.80846597659206	Eh
Nuclear Repulsion	1726.70533359379328	Eh
Electronic Energy	-2942.51383865251955	Eh
One Electron Energy	-5078.71785574212208	Eh
Two Electron Energy	2136.20401708960253	Eh
Potential Energy	-2426.91536569654090	Eh
Kinetic Energy	1211.10689971994907	Eh
Virial Ratio	2.00388204068339

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	3.434392553	-2.901450207	0.532942346
y	46.603923737	-41.810275520	4.793648218
z	-1.143049318	0.722577310	-0.420472008
μ [Debye]			12.306053391

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1215.80846598	Eh
Dispersion correction	-0.07401008	Eh
Final Single Point Energy	-1215.88361068	Eh
Nuclear Repulsion	1726.70533359	Eh
Zero point vibrational energy	0.23449388	Eh


Total enthalpy	-1215.62973207	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02836148	Eh
Rotational entropy	0.01688573	Eh
Translational entropy	0.02050636	Eh
Final entropy	0.06575358	Eh
Final Gibbs free energy	-1215.69548565	Eh

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