TSAB17

Title:	TSAB17
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484683
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H17O2
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

35
TSAB17
C	-0.596031	-3.226746	0.085064
C	0.750481	-2.794684	-0.091345
C	1.025164	-1.445039	-0.116708
C	-0.011615	-0.499060	0.019607
C	-1.318316	-0.927381	0.203855
C	-1.607677	-2.285476	0.237611
H	2.043441	-1.101731	-0.248177
H	-2.123659	-0.219225	0.360756
H	-2.627021	-2.606196	0.399897
C	0.339876	0.917379	-0.029071
H	1.353766	1.189403	0.257075
H	0.263282	1.368904	-1.205485
H	-1.548052	1.701048	-0.613695
C	-0.290993	3.392629	-0.086617
C	-1.173194	4.303245	-0.683346
C	0.794806	3.863272	0.665717
C	-0.960202	5.664074	-0.551479
H	-2.021141	3.937558	-1.253261
C	1.000573	5.223164	0.795968
H	1.459567	3.172325	1.170991
C	0.127528	6.120937	0.184162
H	-1.640043	6.368132	-1.015441
H	1.832898	5.590962	1.383614
H	0.292489	7.186823	0.293463
C	-0.558136	1.978472	-0.256845
O	-0.771009	-4.548385	0.104449
O	1.656823	-3.778649	-0.216011
C	-2.094300	-5.055054	0.285431
H	-2.499639	-4.742157	1.251262
H	-2.749274	-4.725603	-0.525462
H	-1.997561	-6.137577	0.261981
C	3.020325	-3.405934	-0.381400
H	3.157633	-2.822718	-1.297318
H	3.377749	-2.838219	0.483318
H	3.574833	-4.338099	-0.458170

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	O26	1.333313
C1	C6	1.390211
C1	C2	1.425094
C2	O27	1.343572
C2	C3	1.377547
C3	C4	1.410095
C3	H7	1.082605
C4	C10	1.460211
C4	C5	1.387398
C5	H8	1.083827
C5	C6	1.388989
C6	H9	1.080861
C10	H11	1.088048
C10	H12	1.262415
C10	C25	1.408625
H13	C25	1.088228
C14	C25	1.449201
C14	C15	1.401280
C14	C16	1.402309
C15	C17	1.383694
C15	H18	1.085147
C16	H20	1.083797
C16	C19	1.381525
C17	H22	1.083117
C17	C21	1.390341
C19	H23	1.083221
C19	C21	1.393740
C21	H24	1.084100
C25	H12	1.395069
O26	C28	1.428484
O27	C32	1.423168
C28	H31	1.087090
C28	H29	1.093176
C28	H30	1.093195
C32	H33	1.094486
C32	H35	1.087338
C32	H34	1.094436

Total SCF energy

	Value	Units
Total Energy	-770.58545822449059	Eh
Nuclear Repulsion	1179.10829771243948	Eh
Electronic Energy	-1949.69376396400185	Eh
One Electron Energy	-3365.83445687051517	Eh
Two Electron Energy	1416.14069290651332	Eh
Potential Energy	-1537.52336123298028	Eh
Kinetic Energy	766.93790300848968	Eh
Virial Ratio	2.00475599810844

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.438863805	-0.657863252	-0.218999447
y	0.151881108	2.147485962	2.299367070
z	-0.764260493	0.457835140	-0.306425353
μ [Debye]			5.922414528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-770.58545822	Eh
Dispersion correction	-0.07382604	Eh
Final Single Point Energy	-770.66070038	Eh
Nuclear Repulsion	1179.10829771	Eh
Zero point vibrational energy	0.29113577	Eh


Total enthalpy	-770.35238499	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02347979	Eh
Rotational entropy	0.01614621	Eh
Translational entropy	0.02011885	Eh
Final entropy	0.05974485	Eh
Final Gibbs free energy	-770.41212984	Eh

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