/optimization_TS tsopt_I4_I4na

Title:	/optimization_TS tsopt_I4_I4na
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/492722
Program:	Orca 6.0.1 - RELEASE
Author:	Narayanan S J, Jishnu: Major, Dan Thomas
Formula:	C20H33
Calculation type:	Geometry optimization TS
Method:	DFT ( M062X )

JOB |

Atomic coordinates [Å]

53
/optimization_TS tsopt_I4_I4na
C	5.632958	-0.283443	-1.465564
C	4.454196	-0.900958	-1.429008
C	3.298408	-0.516667	-0.513817
C	3.761699	-0.589480	0.949692
C	2.816882	0.903837	-0.873440
C	1.545567	1.307777	-0.128282
C	0.380564	0.327766	-0.357709
C	-0.155407	0.462816	-1.820808
C	-0.813533	0.614483	0.459841
C	-1.010330	1.916714	1.113856
C	-2.095034	1.927472	2.180046
C	-3.430396	1.373011	1.677626
C	-3.301684	0.214935	0.650701
C	-3.589935	0.742882	-0.762783
C	-4.318288	-0.877734	0.993498
C	-1.844343	-0.399948	0.681903
C	-1.699615	-1.734296	-0.054469
C	-0.258819	-2.161792	-0.401158
C	0.824382	-1.140582	-0.051989
C	2.133538	-1.487416	-0.766264
H	5.866494	0.563312	-0.813203
H	6.417784	-0.605019	-2.151866
H	4.282574	-1.746739	-2.104609
H	4.128248	-1.599362	1.182186
H	2.961008	-0.349056	1.664918
H	4.588083	0.112794	1.127471
H	3.610359	1.631010	-0.646469
H	2.657189	0.962211	-1.962102
H	1.766532	1.352330	0.950270
H	1.246759	2.322420	-0.434785
H	0.632988	0.114666	-2.500724
H	-1.056508	-0.133148	-2.010542
H	-0.370966	1.514442	-2.055239
H	-0.047027	2.302576	1.479263
H	-1.253861	2.595273	0.263483
H	-1.731716	1.326647	3.029029
H	-2.219390	2.947363	2.564848
H	-4.016999	2.179996	1.214760
H	-4.013071	1.035808	2.546115
H	-3.498378	-0.040915	-1.528230
H	-4.622189	1.118231	-0.805918
H	-2.930178	1.579462	-1.042258
H	-4.370667	-1.657378	0.221801
H	-5.316498	-0.423329	1.071269
H	-4.088325	-1.351523	1.959898
H	-1.638640	-0.566160	1.773145
H	-2.188559	-2.502222	0.557622
H	-2.296655	-1.678711	-0.975604
H	-0.010891	-3.105456	0.103378
H	-0.199450	-2.377416	-1.478210
H	1.009953	-1.177381	1.035439
H	2.427308	-2.506481	-0.464611
H	1.943879	-1.537621	-1.852401

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	H21	1.094124
C1	H22	1.091042
C1	C2	1.331218
C2	H23	1.096009
C2	C3	1.523516
C3	C20	1.537207
C3	C4	1.536815
C3	C5	1.542410
C4	H25	1.100208
C4	H24	1.099215
C4	H26	1.098956
C5	H27	1.099956
C5	H28	1.101859
C5	C6	1.527963
C6	H30	1.101241
C6	H29	1.101855
C6	C7	1.539575
C7	C8	1.564021
C7	C19	1.564124
C7	C9	1.475284
C8	H31	1.097753
C8	H32	1.096884
C8	H33	1.098791
C9	C10	1.470466
C9	C16	1.463199
C10	H35	1.114847
C10	C11	1.521006
C10	H34	1.100166
C11	H37	1.097139
C11	H36	1.101709
C11	C12	1.530701
C12	H38	1.099806
C12	H39	1.098858
C12	C13	1.553152
C13	C16	1.582055
C13	C15	1.531313
C13	C14	1.536149
C14	H41	1.099225
C14	H42	1.101477
C14	H40	1.099377
C15	H44	1.099525
C15	H45	1.100585
C15	H43	1.098228
C16	H46	1.122831
C16	C17	1.530906
C17	H47	1.097010
C17	C18	1.542349
C17	H48	1.099107
C18	H50	1.100027
C18	H49	1.098420
C18	C19	1.529089
C19	H51	1.103762
C19	C20	1.531134
C20	H52	1.102628
C20	H53	1.103714

Total SCF energy

	Value	Units
Total Energy	-780.76664372839900	Eh
Nuclear Repulsion	1739.88341986321097	Eh
Electronic Energy	-2520.65010346366898	Eh
One Electron Energy	-4488.94629617051578	Eh
Two Electron Energy	1968.29619270684680	Eh
Potential Energy	-1551.94317505178651	Eh
Kinetic Energy	771.17653132338751	Eh
Virial Ratio	2.01243569016364

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-5.089961805	3.435021226	-1.654940579
y	0.656493616	0.055520364	0.712013980
z	-0.178794429	0.742392580	0.563598151
μ [Debye]			4.798168117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-780.76664373	Eh
Final Single Point Energy	-780.77247903	Eh
Nuclear Repulsion	1739.88341986	Eh
Zero point vibrational energy	0.48949262	Eh


Total enthalpy	-780.25822243	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02825334	Eh
Rotational entropy	0.01600702	Eh
Translational entropy	0.02029611	Eh
Final entropy	0.06455647	Eh
Final Gibbs free energy	-780.31992739	Eh

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