TSAB12

Title:	TSAB12
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484678
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H17
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

34
TSAB12
C	-0.278576	-3.427394	0.125739
C	0.809067	-2.928090	-0.599707
C	1.012770	-1.568697	-0.720564
C	0.128933	-0.661478	-0.125082
C	-0.953717	-1.151472	0.612680
C	-1.149165	-2.512210	0.731477
H	1.506851	-3.609320	-1.071695
H	1.863850	-1.201251	-1.285411
H	-1.632617	-0.476567	1.122355
H	-1.983979	-2.883257	1.315056
C	0.386724	0.766237	-0.294454
H	1.399038	1.053449	-0.570072
H	-0.306180	1.252890	-1.247869
H	-1.538586	1.522731	0.198910
C	-0.207961	3.231405	0.019608
C	-1.281388	4.130258	-0.014193
C	1.105149	3.714170	0.105334
C	-1.045645	5.493780	0.013554
H	-2.298236	3.754896	-0.066531
C	1.333899	5.076465	0.135547
H	1.944065	3.031609	0.176565
C	0.260597	5.963950	0.084654
H	-1.875509	6.189189	-0.015683
H	2.346592	5.453510	0.210915
H	0.446749	7.031545	0.112413
C	-0.511164	1.811542	-0.012513
C	-0.523713	-4.876339	0.281372
C	-0.189096	-5.832899	-0.842950
C	0.638082	-5.839972	0.395654
H	-1.402344	-5.117060	0.867269
H	0.234150	-5.407109	-1.744589
H	-0.877605	-6.651253	-1.009040
H	0.523423	-6.663181	1.088821
H	1.635051	-5.418499	0.353738

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	1.477753
C1	C6	1.400859
C1	C2	1.399480
C2	H7	1.083397
C2	C3	1.379873
C3	C4	1.399576
C3	H8	1.085544
C4	C11	1.460655
C4	C5	1.398756
C5	H9	1.084514
C5	C6	1.379826
C6	H10	1.084046
C11	H12	1.087766
C11	C26	1.406540
C11	H13	1.275126
H14	C26	1.087983
C15	C26	1.452231
C15	C16	1.400473
C15	C17	1.401666
C16	H19	1.085180
C16	C18	1.384029
C17	H21	1.083856
C17	C20	1.381697
C18	H23	1.083108
C18	C22	1.390102
C20	H24	1.083231
C20	C22	1.393627
C22	H25	1.084058
C26	H13	1.371209
C27	C28	1.513630
C27	H30	1.083150
C27	C29	1.513743
C28	H32	1.082282
C28	H31	1.083230
C28	C29	1.489434
C29	H34	1.083210
C29	H33	1.082266

Total SCF energy

	Value	Units
Total Energy	-658.19524735493735	Eh
Nuclear Repulsion	1016.27029442360936	Eh
Electronic Energy	-1674.46553663231225	Eh
One Electron Energy	-2885.75806665492655	Eh
Two Electron Energy	1211.29253002261430	Eh
Potential Energy	-1313.04600290708277	Eh
Kinetic Energy	654.85075555214553	Eh
Virial Ratio	2.00510725806519

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.389421666	-0.506786341	-0.117364675
y	-8.245923598	9.992009194	1.746085596
z	-1.264557264	0.944422841	-0.320134423
μ [Debye]			4.522026109

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-658.19524735	Eh
Dispersion correction	-0.07449235	Eh
Final Single Point Energy	-658.2710126	Eh
Nuclear Repulsion	1016.27029442	Eh
Zero point vibrational energy	0.28841767	Eh


Total enthalpy	-657.96742017	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01983207	Eh
Rotational entropy	0.01578293	Eh
Translational entropy	0.0199964	Eh
Final entropy	0.05561141	Eh
Final Gibbs free energy	-658.02303158	Eh

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