/optimization_minima I2_freq

Title:	/optimization_minima I2_freq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/492713
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 I2_freq
C	2.126223	-1.009801	-0.665306
C	1.018140	-0.844624	0.259468
C	0.220852	-1.946517	0.801543
C	-1.262069	-1.758697	0.332200
C	-1.751018	-0.332461	0.568052
C	-3.277226	-0.142245	0.293157
C	-4.065507	-1.039969	1.259783
C	-3.714308	-0.501450	-1.133965
C	-3.631354	1.321869	0.617453
C	-2.753978	2.347231	-0.091170
C	-1.276092	2.133955	0.242205
C	-0.819424	0.709669	-0.109148
C	-0.689521	0.553327	-1.628258
C	0.635645	0.517444	0.596147
C	1.714883	1.540403	0.247972
C	3.073676	0.974428	0.670910
C	3.447148	-0.335490	-0.074227
C	4.104588	-1.328410	0.882029
C	4.313886	-0.010194	-1.270798
C	5.498062	-0.545996	-1.556274
H	2.315254	-2.048028	-0.961998
H	1.866189	-0.410322	-1.558382
H	0.219943	-1.860758	1.901474
H	0.612110	-2.928060	0.509783
H	-1.337263	-2.042374	-0.726463
H	-1.859865	-2.482631	0.899258
H	-1.654649	-0.136766	1.652678
H	-5.130372	-0.768015	1.229270
H	-3.997411	-2.103836	0.990255
H	-3.720076	-0.917824	2.298040
H	-4.812836	-0.491135	-1.182986
H	-3.354884	0.199825	-1.895822
H	-3.391263	-1.513354	-1.420349
H	-4.690983	1.491579	0.371487
H	-3.538083	1.468082	1.707875
H	-3.041039	3.362741	0.216817
H	-2.914445	2.308908	-1.179575
H	-1.130022	2.299357	1.323563
H	-0.651145	2.869805	-0.286299
H	0.195326	1.085554	-2.006449
H	-1.547920	0.999318	-2.140369
H	-0.621921	-0.493818	-1.957138
H	0.390953	0.564629	1.669365
H	1.718320	1.774904	-0.827683
H	1.509169	2.482897	0.771388
H	3.039829	0.774539	1.754184
H	3.868758	1.715658	0.513983
H	5.019900	-0.892332	1.307157
H	3.429655	-1.571527	1.717144
H	4.373766	-2.265078	0.374590
H	3.903734	0.758813	-1.938236
H	5.963644	-1.310572	-0.931353
H	6.055025	-0.222650	-2.436983

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	C17	1.596531
C1	H21	1.096209
C1	C2	1.452700
C1	H22	1.106606
C2	C3	1.464132
C2	C14	1.454264
C3	H23	1.103270
C3	H24	1.096190
C3	C4	1.566721
C4	C5	1.526056
C4	H25	1.098587
C4	H26	1.096811
C5	H27	1.106344
C5	C6	1.562389
C5	C12	1.553223
C6	C8	1.535170
C6	C7	1.536770
C6	C9	1.540845
C7	H30	1.101008
C7	H28	1.099467
C7	H29	1.099589
C8	H32	1.096083
C8	H31	1.099670
C8	H33	1.100147
C9	H35	1.104128
C9	H34	1.100961
C9	C10	1.524238
C10	H36	1.099327
C10	H37	1.100838
C10	C11	1.529958
C11	H38	1.103644
C11	C12	1.536420
C11	H39	1.100614
C12	C13	1.532649
C12	C14	1.628379
C13	H42	1.099657
C13	H41	1.094538
C13	H40	1.099658
C14	H43	1.101770
C14	C15	1.527228
C15	H44	1.100925
C15	H45	1.097532
C15	C16	1.531510
C16	C17	1.552609
C16	H47	1.098273
C16	H46	1.102082
C17	C19	1.512889
C17	C18	1.527267
C18	H50	1.098771
C18	H49	1.100935
C18	H48	1.099406
C19	H51	1.097757
C19	C20	1.330734
C20	H52	1.091728
C20	H53	1.091059

Total SCF energy

	Value	Units
Total Energy	-780.77636858334051	Eh
Nuclear Repulsion	1741.57246398905522	Eh
Electronic Energy	-2522.34882202920653	Eh
One Electron Energy	-4492.28736545929678	Eh
Two Electron Energy	1969.93854343009048	Eh
Potential Energy	-1551.96977691893608	Eh
Kinetic Energy	771.19340833559556	Eh
Virial Ratio	2.01242614387541

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-6.360468896	7.190089772	0.829620876
y	-0.660525043	0.065848868	-0.594676175
z	-0.527972338	0.734860611	0.206888273
μ [Debye]			2.647271707

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-780.77636858	Eh
Final Single Point Energy	-780.7768239	Eh
Nuclear Repulsion	1741.57246399	Eh
Zero point vibrational energy	0.49083025	Eh


Total enthalpy	-780.26495505	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02892076	Eh
Rotational entropy	0.01601089	Eh
Translational entropy	0.02029611	Eh
Final entropy	0.06522776	Eh
Final Gibbs free energy	-780.33018281	Eh

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