TSAB3

Title:	TSAB3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484692
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H12F3
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

30
TSAB3
C	-1.493935	-3.090054	0.307011
C	-0.147080	-2.867559	0.039073
C	0.339137	-1.577368	-0.052304
C	-0.531760	-0.495266	0.116707
C	-1.883548	-0.721766	0.399637
C	-2.359190	-2.017496	0.491770
H	1.390800	-1.409400	-0.254378
H	-2.560416	0.105882	0.577271
H	-3.402118	-2.197985	0.720807
C	0.029010	0.845533	0.014318
H	1.110423	0.934293	0.094954
H	-0.213367	1.413215	-1.187030
H	-1.761682	1.949637	-0.311849
C	-0.141876	3.394658	-0.075795
C	-0.908299	4.441508	-0.597005
C	1.095136	3.662016	0.520766
C	-0.433221	5.741136	-0.542787
H	-1.873793	4.234607	-1.047386
C	1.562655	4.962402	0.575091
H	1.681580	2.868229	0.969688
C	0.802163	5.998995	0.039394
H	-1.025464	6.552012	-0.948946
H	2.515034	5.174583	1.045624
H	1.172431	7.016567	0.088073
C	-0.687366	2.039251	-0.165669
C	0.769060	-4.055192	-0.170367
H	-1.863910	-4.106017	0.386618
F	0.584794	-4.977961	0.783803
F	2.060625	-3.690463	-0.152263
F	0.524420	-4.638806	-1.354369

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	H27	1.084158
C1	C2	1.391155
C1	C6	1.390389
C2	C3	1.381792
C2	C26	1.514480
C3	H7	1.083994
C3	C4	1.399275
C4	C5	1.399529
C4	C10	1.456945
C5	H8	1.083838
C5	C6	1.383344
C6	H9	1.082928
C10	H11	1.088042
C10	C25	1.403764
C10	H12	1.350647
H12	C25	1.288322
H13	C25	1.087913
C14	C16	1.399130
C14	C15	1.398198
C14	C25	1.463819
C15	C17	1.384800
C15	H18	1.085279
C16	C19	1.382942
C16	H20	1.084226
C17	H22	1.083161
C17	C21	1.389820
C19	H23	1.083258
C19	C21	1.392783
C21	H24	1.083938
C26	F29	1.342198
C26	F30	1.342503
C26	F28	1.340111

Total SCF energy

	Value	Units
Total Energy	-878.60328910692579	Eh
Nuclear Repulsion	1186.14134533120409	Eh
Electronic Energy	-2064.74464528660064	Eh
One Electron Energy	-3535.54516636136123	Eh
Two Electron Energy	1470.80052107476058	Eh
Potential Energy	-1753.50606914931132	Eh
Kinetic Energy	874.90278004238564	Eh
Virial Ratio	2.00422962316380

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-7.721822522	6.528614493	-1.193208029
y	34.655263713	-31.033128073	3.622135639
z	0.889818268	-0.972825694	-0.083007425
μ [Debye]			9.695719115

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-878.60328911	Eh
Dispersion correction	-0.06676102	Eh
Final Single Point Energy	-878.67113036	Eh
Nuclear Repulsion	1186.14134533	Eh
Zero point vibrational energy	0.22998416	Eh


Total enthalpy	-878.42546633	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02109103	Eh
Rotational entropy	0.01613906	Eh
Translational entropy	0.02016473	Eh
Final entropy	0.05739483	Eh
Final Gibbs free energy	-878.48286116	Eh

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