TSAB5

Title:	TSAB5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484694
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C14H13O
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

28
TSAB5
C	-0.116091	-4.222177	0.055695
C	1.119924	-3.712446	-0.353671
C	1.302231	-2.350099	-0.418325
C	0.263979	-1.467022	-0.087464
C	-0.963665	-1.990069	0.333561
C	-1.156297	-3.353312	0.405721
H	1.914321	-4.402911	-0.607545
H	2.263593	-1.957167	-0.733636
H	-1.772659	-1.335258	0.637815
H	-2.105372	-3.752536	0.747499
C	0.517473	-0.033056	-0.187512
H	1.557869	0.283676	-0.162064
H	0.119824	0.433414	-1.298197
H	-1.488896	0.672912	-0.259262
C	-0.207361	2.412611	-0.047950
C	-1.250722	3.285472	-0.383254
C	1.015370	2.927104	0.406245
C	-1.067838	4.653867	-0.289062
H	-2.201041	2.885480	-0.721662
C	1.190750	4.294160	0.500724
H	1.817109	2.264773	0.711574
C	0.152711	5.155155	0.148885
H	-1.873065	5.329090	-0.551355
H	2.130565	4.695715	0.859674
H	0.295762	6.226773	0.228892
C	-0.451577	0.987911	-0.165775
O	-0.237873	-5.558267	0.105961
H	-1.118857	-5.814412	0.403260

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	O27	1.342570
C1	C6	1.399812
C1	C2	1.398263
C2	H7	1.082710
C2	C3	1.376011
C3	H8	1.085373
C3	C4	1.402591
C4	C11	1.459633
C4	C5	1.399268
C5	H9	1.084352
C5	C6	1.378675
C6	H10	1.084867
C11	H13	1.268598
C11	H12	1.087838
C11	C26	1.407801
H14	C26	1.088115
C15	C26	1.450274
C15	C16	1.401041
C15	C17	1.402165
C16	C18	1.383772
C16	H19	1.085182
C17	C20	1.381494
C17	H21	1.083833
C18	H23	1.083104
C18	C22	1.390262
C20	H24	1.083210
C20	C22	1.393782
C22	H25	1.084080
C26	H13	1.384321
O27	H28	0.964432

Total SCF energy

	Value	Units
Total Energy	-616.66342549711908	Eh
Nuclear Repulsion	842.88227934330462	Eh
Electronic Energy	-1459.54573615937784	Eh
One Electron Energy	-2488.76477583428732	Eh
Two Electron Energy	1029.21903967490948	Eh
Potential Energy	-1230.39104079734102	Eh
Kinetic Energy	613.72761530022194	Eh
Virial Ratio	2.00478357193600

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.430933034	-0.070267295	-0.501200329
y	5.366929746	-4.422223622	0.944706124
z	-0.694733549	0.497765558	-0.196967991
μ [Debye]			2.763985109

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-616.6634255	Eh
Dispersion correction	-0.06187016	Eh
Final Single Point Energy	-616.72636103	Eh
Nuclear Repulsion	842.88227934	Eh
Zero point vibrational energy	0.22966453	Eh


Total enthalpy	-616.48354012	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01591045	Eh
Rotational entropy	0.0153977	Eh
Translational entropy	0.01983337	Eh
Final entropy	0.05114151	Eh
Final Gibbs free energy	-616.53468163	Eh

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