TSAB23

Title:	TSAB23
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484690
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H17FN
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

35
TSAB23
C	-0.222517	-3.183021	0.119877
C	1.069890	-2.616262	-0.032736
C	1.288564	-1.269222	-0.098209
C	0.218310	-0.367253	0.002341
C	-1.063742	-0.888202	0.196574
C	-1.276765	-2.246811	0.256193
H	2.311894	-0.925265	-0.204921
H	-1.917767	-0.231761	0.321078
H	-2.284891	-2.607094	0.401106
C	0.500964	1.059507	-0.091215
H	1.519310	1.371401	0.131007
H	0.343041	1.475092	-1.256381
H	-1.458267	1.778864	-0.519164
C	-0.224827	3.509011	-0.092876
C	-1.193556	4.385779	-0.602377
C	0.910075	4.023636	0.552713
C	-1.020417	5.753622	-0.490523
H	-2.077325	3.986802	-1.089494
C	1.076088	5.390272	0.662816
H	1.646281	3.360160	0.991040
C	0.115086	6.252886	0.137860
H	-1.767168	6.430570	-0.887045
H	1.946702	5.791015	1.167584
H	0.249872	7.324542	0.231184
C	-0.454690	2.089128	-0.235692
N	-0.443748	-4.516573	0.177272
C	-1.741455	-5.018571	0.607365
C	0.466719	-5.502717	-0.411228
H	-1.629409	-6.064971	0.886445
H	-2.090867	-4.475925	1.486772
H	-2.496357	-4.947808	-0.184444
H	-0.132297	-6.339207	-0.770783
H	0.997428	-5.082269	-1.262314
H	1.192065	-5.872676	0.316084
F	2.149077	-3.423539	-0.057303

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	N26	1.352996
C1	C6	1.416513
C1	C2	1.419444
C2	F35	1.347941
C2	C3	1.366244
C3	H7	1.084849
C3	C4	1.403247
C4	C10	1.457494
C4	C5	1.397416
C5	H8	1.084331
C5	C6	1.376500
C6	H9	1.080334
C10	H12	1.247102
C10	H11	1.087975
C10	C25	1.412185
H13	C25	1.088020
C14	C25	1.445442
C14	C15	1.402408
C14	C16	1.403434
C15	C17	1.383287
C15	H18	1.085133
C16	H20	1.083665
C16	C19	1.381078
C17	H22	1.083109
C17	C21	1.390502
C19	H23	1.083215
C19	C21	1.393989
C21	H24	1.084123
C25	H12	1.433604
N26	C27	1.456374
N26	C28	1.465525
C27	H29	1.088758
C27	H30	1.090830
C27	H31	1.096287
C28	H32	1.089869
C28	H33	1.087555
C28	H34	1.091778

Total SCF energy

	Value	Units
Total Energy	-774.74494728719242	Eh
Nuclear Repulsion	1175.90872282450528	Eh
Electronic Energy	-1950.65367368569696	Eh
One Electron Energy	-3366.15874327318625	Eh
Two Electron Energy	1415.50506958748929	Eh
Potential Energy	-1545.82035614228653	Eh
Kinetic Energy	771.07540885509411	Eh
Virial Ratio	2.00475898775912

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-7.929479422	7.162757269	-0.766722153
y	-1.769800037	3.592872101	1.823072064
z	-0.602742078	0.216085611	-0.386656467
μ [Debye]			5.122185161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-774.74494729	Eh
Dispersion correction	-0.07581983	Eh
Final Single Point Energy	-774.82218845	Eh
Nuclear Repulsion	1175.90872282	Eh
Zero point vibrational energy	0.29079966	Eh


Total enthalpy	-774.51404821	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02382624	Eh
Rotational entropy	0.01606055	Eh
Translational entropy	0.02012475	Eh
Final entropy	0.06001154	Eh
Final Gibbs free energy	-774.57405975	Eh

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