TSAB13

Title:	TSAB13
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484679
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H13O
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

29
TSAB13
C	-0.975295	-3.860941	0.277706
C	0.353390	-3.534563	0.010481
C	0.732742	-2.205957	-0.074350
C	-0.217351	-1.193239	0.097657
C	-1.546878	-1.530816	0.380031
C	-1.921325	-2.861211	0.467173
H	1.769850	-1.953762	-0.279251
H	-2.287570	-0.759996	0.560240
H	-2.948342	-3.119682	0.694357
C	0.230817	0.190063	-0.002260
H	1.300949	0.367884	0.080803
H	-0.053068	0.729365	-1.193343
H	-1.644978	1.146147	-0.316678
C	-0.149825	2.716753	-0.075301
C	-1.005342	3.699489	-0.583278
C	1.066430	3.083071	0.512200
C	-0.639226	5.033708	-0.525369
H	-1.954533	3.415499	-1.026176
C	1.425043	4.417230	0.570067
H	1.720394	2.338170	0.951388
C	0.575996	5.389921	0.047331
H	-1.300397	5.794892	-0.921184
H	2.360791	4.705497	1.033438
H	0.861026	6.434457	0.098876
C	-0.582011	1.322921	-0.167310
H	-1.245688	-4.908999	0.344814
C	1.365806	-4.622130	-0.178182
O	1.086255	-5.788202	-0.122904
H	2.401339	-4.281063	-0.374526

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	H26	1.084454
C1	C6	1.389363
C1	C2	1.394036
C2	C3	1.384304
C2	C27	1.497792
C3	H7	1.086821
C3	C4	1.399236
C4	C5	1.400477
C4	C10	1.457519
C5	H8	1.084096
C5	C6	1.384830
C6	H9	1.083136
C10	H12	1.337952
C10	H11	1.087981
C10	C25	1.404029
H12	C25	1.298011
H13	C25	1.087869
C14	C25	1.462196
C14	C15	1.398471
C14	C16	1.399508
C15	C17	1.384751
C15	H18	1.085252
C16	C19	1.382726
C16	H20	1.084174
C17	H22	1.083152
C17	C21	1.389834
C19	H23	1.083252
C19	C21	1.392933
C21	H24	1.083953
C27	O28	1.200387
C27	H29	1.107793

Total SCF energy

	Value	Units
Total Energy	-654.77537890351095	Eh
Nuclear Repulsion	913.19353156552347	Eh
Electronic Energy	-1567.96890398028199	Eh
One Electron Energy	-2678.81518149491740	Eh
Two Electron Energy	1110.84627751463540	Eh
Potential Energy	-1306.45519697874261	Eh
Kinetic Energy	651.67981807523176	Eh
Virial Ratio	2.00475012535669

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.993145057	0.624006428	-0.369138630
y	9.794893987	-7.279154986	2.515739001
z	-0.722694722	0.420483945	-0.302210777
μ [Debye]			6.508460975

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-654.7753789	Eh
Dispersion correction	-0.06567687	Eh
Final Single Point Energy	-654.84210669	Eh
Nuclear Repulsion	913.19353157	Eh
Zero point vibrational energy	0.2344262	Eh


Total enthalpy	-654.59353645	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01801301	Eh
Rotational entropy	0.01568151	Eh
Translational entropy	0.01991708	Eh
Final entropy	0.0536116	Eh
Final Gibbs free energy	-654.64714805	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License