TSAB1

Title:	TSAB1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484675
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H15
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

30
TSAB1
C	-0.112717	-4.223361	0.051078
C	1.118718	-3.692673	-0.330810
C	1.311531	-2.323768	-0.389268
C	0.266979	-1.451211	-0.073564
C	-0.969861	-1.976007	0.321572
C	-1.150508	-3.342175	0.379070
H	1.934916	-4.360361	-0.581904
H	2.277204	-1.927177	-0.686574
H	-1.785725	-1.323046	0.611219
H	-2.107829	-3.742540	0.694355
C	0.521119	-0.015559	-0.160134
H	1.561950	0.300392	-0.150093
H	0.093899	0.473384	-1.272594
H	-1.485047	0.686454	-0.229320
C	-0.201726	2.432683	-0.042610
C	-1.243761	3.302477	-0.385088
C	1.019563	2.948756	0.410201
C	-1.060860	4.671854	-0.298529
H	-2.193783	2.900893	-0.722497
C	1.195103	4.316759	0.497351
H	1.821134	2.288528	0.720820
C	0.158409	5.176092	0.138747
H	-1.865924	5.345157	-0.566294
H	2.134494	4.719721	0.855904
H	0.301383	6.248103	0.212848
C	-0.446951	1.003033	-0.153667
C	-0.324741	-5.707839	0.142365
H	-0.372350	-6.015322	1.190689
H	-1.267590	-5.994791	-0.327399
H	0.486109	-6.256910	-0.336098

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	C27	1.502319
C1	C6	1.400385
C1	C2	1.394238
C2	H7	1.083990
C2	C3	1.383653
C3	H8	1.085449
C3	C4	1.397181
C4	C11	1.460540
C4	C5	1.400470
C5	H9	1.084383
C5	C6	1.379259
C6	H10	1.084509
C11	H13	1.288080
C11	H12	1.087775
C11	C26	1.405251
H13	C26	1.350942
H14	C26	1.087929
C15	C26	1.454774
C15	C16	1.399882
C15	C17	1.401041
C16	C18	1.384247
C16	H19	1.085199
C17	C20	1.381970
C17	H21	1.083929
C18	H23	1.083127
C18	C22	1.389994
C20	H24	1.083233
C20	C22	1.393479
C22	H25	1.084039
C27	H29	1.091780
C27	H28	1.093524
C27	H30	1.089901

Total SCF energy

	Value	Units
Total Energy	-580.74980998971034	Eh
Nuclear Repulsion	839.14022305300148	Eh
Electronic Energy	-1419.89003769810893	Eh
One Electron Energy	-2430.27505739056051	Eh
Two Electron Energy	1010.38501969245158	Eh
Potential Energy	-1158.56464641588218	Eh
Kinetic Energy	577.81483642617172	Eh
Virial Ratio	2.00507943614202

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.473843622	0.464434925	-0.009408696
y	-6.730920380	7.318724447	0.587804068
z	-0.600380532	0.253958419	-0.346422113
μ [Debye]			1.734412448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-580.74980999	Eh
Dispersion correction	-0.06516748	Eh
Final Single Point Energy	-580.8160662	Eh
Nuclear Repulsion	839.14022305	Eh
Zero point vibrational energy	0.2527712	Eh


Total enthalpy	-580.54929965	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01810215	Eh
Rotational entropy	0.01539512	Eh
Translational entropy	0.01981914	Eh
Final entropy	0.05331641	Eh
Final Gibbs free energy	-580.60261606	Eh

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