/optimization_minima I4_freq

Title:	/optimization_minima I4_freq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/492716
Program:	Orca 6.0.1 - RELEASE
Author:	Narayanan S J, Jishnu: Major, Dan Thomas
Formula:	C20H33
Calculation type:	Geometry optimization Minimum
Method:	DFT ( M062X )

JOB |

Atomic coordinates [Å]

53
/optimization_minima I4_freq
C	5.355431	-0.201947	-1.785364
C	4.562440	-1.016146	-1.091561
C	3.328847	-0.636786	-0.300251
C	3.611261	-0.966710	1.175449
C	2.973722	0.843535	-0.478176
C	1.649154	1.228965	0.178454
C	0.463439	0.379145	-0.327099
C	0.791483	-1.131651	-0.220170
C	-0.302372	-2.008583	-0.829660
C	-1.730038	-1.538620	-0.504614
C	-1.826770	-0.375284	0.497759
C	-3.277717	0.084540	0.817848
C	-4.065453	-1.062013	1.460888
C	-3.974533	0.526022	-0.478688
C	-3.227297	1.251744	1.816823
C	-2.450340	2.441274	1.276136
C	-1.032295	2.028807	0.902138
C	-0.826606	0.690672	0.322148
C	0.100516	0.786073	-1.803168
C	2.150971	-1.473501	-0.834081
H	5.179873	0.873579	-1.857698
H	6.230237	-0.590363	-2.308845
H	4.808090	-2.084558	-1.053826
H	3.886086	-2.026025	1.285221
H	2.747428	-0.781011	1.830702
H	4.452777	-0.363172	1.544161
H	2.931601	1.075936	-1.555016
H	3.770443	1.475696	-0.057628
H	1.728066	1.104009	1.271139
H	1.466793	2.296767	-0.004828
H	0.846837	-1.345961	0.862009
H	-0.165977	-2.037880	-1.920897
H	-0.148666	-3.039015	-0.481857
H	-2.324029	-2.367235	-0.103443
H	-2.242242	-1.217983	-1.422405
H	-1.383938	-0.749910	1.465243
H	-3.569285	-1.428600	2.372709
H	-5.064278	-0.703254	1.746679
H	-4.208796	-1.908299	0.776186
H	-4.233410	-0.332976	-1.111993
H	-4.912081	1.049315	-0.240157
H	-3.352511	1.210119	-1.079117
H	-4.255900	1.552482	2.062835
H	-2.772263	0.902461	2.760740
H	-2.955198	2.863243	0.395508
H	-2.399978	3.249300	2.017441
H	-0.495287	2.778810	0.302573
H	-0.395990	1.952076	1.815462
H	0.058803	1.878185	-1.906091
H	-0.846424	0.357397	-2.158629
H	0.901567	0.401935	-2.449107
H	2.099145	-1.349625	-1.929481
H	2.344663	-2.544978	-0.662404

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	1.092158
C1	C2	1.331585
C1	H22	1.090956
C2	H23	1.096938
C2	C3	1.513882
C3	C4	1.538278
C3	C20	1.540279
C3	C5	1.532684
C4	H26	1.099252
C4	H24	1.099876
C4	H25	1.100022
C5	C6	1.527809
C5	H28	1.100569
C5	H27	1.102438
C6	H29	1.102634
C6	H30	1.098658
C6	C7	1.543923
C7	C19	1.573557
C7	C8	1.549694
C7	C18	1.477426
C8	H31	1.104583
C8	C20	1.530345
C8	C9	1.528727
C9	H32	1.100118
C9	C10	1.537774
C9	H33	1.098354
C10	C11	1.538655
C10	H35	1.098864
C10	H34	1.095612
C11	C12	1.555359
C11	H36	1.128038
C11	C18	1.472219
C12	C14	1.536706
C12	C13	1.532518
C12	C15	1.537159
C13	H37	1.100902
C13	H38	1.099107
C13	H39	1.097982
C14	H42	1.102459
C14	H41	1.099877
C14	H40	1.098167
C15	C16	1.520193
C15	H44	1.104551
C15	H43	1.099541
C16	H46	1.097714
C16	C17	1.523435
C16	H45	1.099293
C17	H47	1.100164
C17	C18	1.472855
C17	H48	1.115765
C19	H49	1.097744
C19	H51	1.098400
C19	H50	1.098549
C20	H52	1.103600
C20	H53	1.102294

Total SCF energy

	Value	Units
Total Energy	-780.78042129034134	Eh
Nuclear Repulsion	1736.33285694427423	Eh
Electronic Energy	-2517.11331772569156	Eh
One Electron Energy	-4481.77183563007748	Eh
Two Electron Energy	1964.65851790438569	Eh
Potential Energy	-1551.88178989756079	Eh
Kinetic Energy	771.10136860721934	Eh
Virial Ratio	2.01255224420183

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-4.965559917	3.514515668	-1.451044249
y	0.328580236	0.418321186	0.746901422
z	0.448087384	-0.044676532	0.403410852
μ [Debye]			4.273042512

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-780.78042129	Eh
Final Single Point Energy	-780.78150201	Eh
Nuclear Repulsion	1736.33285694	Eh
Zero point vibrational energy	0.48967739	Eh


Total enthalpy	-780.27032482	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02997023	Eh
Rotational entropy	0.01601698	Eh
Translational entropy	0.02029611	Eh
Final entropy	0.06628332	Eh
Final Gibbs free energy	-780.33660814	Eh

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