CBC_824

Title:	CBC_824
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280542
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

53
CBC_824
O	0.737920	0.592656	-0.363293
O	-0.182159	-3.190929	2.330466
C	2.095437	0.170507	-0.610795
C	2.905205	1.461431	-0.706053
C	2.591288	-0.720338	0.500297
C	-0.135734	-0.285116	0.179093
C	2.124316	-0.583492	-1.939442
C	2.909253	2.301494	0.571390
C	0.315828	-1.335719	0.979136
C	-2.426288	-0.904282	0.547743
C	1.747947	-1.451960	1.218788
C	-3.894324	-0.711593	0.274881
C	-1.488972	-0.060522	-0.029722
C	-4.369594	-1.497605	-0.949151
C	-0.640047	-2.174279	1.550847
C	-1.994135	-1.966715	1.336465
C	-5.850961	-1.302537	-1.243781
C	3.671523	3.581162	0.392187
C	-6.332099	-2.084210	-2.460448
C	4.926867	3.834483	0.755396
C	-7.813397	-1.881531	-2.750833
C	5.558575	5.171354	0.486611
C	5.825194	2.846604	1.444090
H	3.932485	1.199436	-0.974855
H	2.505996	2.052687	-1.534335
H	3.662491	-0.772524	0.655756
H	3.140023	-0.907567	-2.169754
H	1.489530	-1.468588	-1.885230
H	1.767351	0.058466	-2.745832
H	3.313739	1.713333	1.396540
H	1.876158	2.529029	0.840683
H	2.094107	-2.125652	1.990669
H	-4.474384	-1.020156	1.148868
H	-4.099354	0.350924	0.121745
H	-1.791536	0.775513	-0.647191
H	-4.160425	-2.560946	-0.795125
H	-3.776876	-1.195481	-1.818044
H	-2.719672	-2.634693	1.790138
H	-6.438586	-1.599204	-0.367763
H	-6.053396	-0.236555	-1.395878
H	3.131568	4.373983	-0.120473
H	-6.130294	-3.148712	-2.306537
H	-5.742801	-1.788175	-3.333649
H	-8.036365	-0.829244	-2.939411
H	-8.132133	-2.449765	-3.625506
H	-8.426956	-2.201008	-1.905767
H	-0.926519	-3.673270	2.689443
H	6.450824	5.063227	-0.136140
H	4.870265	5.848631	-0.017580
H	5.881193	5.643353	1.418746
H	6.163901	3.239783	2.406203
H	5.347899	1.885358	1.621553
H	6.722421	2.670514	0.844736

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C3	1.443024
O1	C6	1.352012
O2	C15	1.360531
O2	H47	0.956864
C3	C7	1.527957
C3	C4	1.526854
C3	C5	1.507978
C4	C8	1.528916
C4	H24	1.093709
C4	H25	1.093162
C5	C11	1.327676
C5	H26	1.083682
C6	C9	1.395616
C6	C13	1.387552
C7	H29	1.090779
C7	H27	1.090747
C7	H28	1.090544
C8	C18	1.500240
C8	H31	1.091593
C8	H30	1.091061
C9	C11	1.456678
C9	C15	1.394178
C10	C12	1.505560
C10	C16	1.391978
C10	C13	1.387068
C11	H32	1.081429
C12	C14	1.530343
C12	H33	1.093405
C12	H34	1.092900
C13	H35	1.082482
C14	C17	1.522927
C14	H36	1.094609
C14	H37	1.094335
C15	C16	1.386577
C16	H38	1.085550
C17	C19	1.524069
C17	H39	1.095775
C17	H40	1.095642
C18	C20	1.331158
C18	H41	1.087629
C19	C21	1.523038
C19	H42	1.094339
C19	H43	1.094253
C20	C22	1.502839
C20	C23	1.502397
C21	H46	1.092088
C21	H44	1.092055
C21	H45	1.090658
C22	H50	1.093499
C22	H48	1.093443
C22	H49	1.089350
C23	H53	1.093275
C23	H51	1.093148
C23	H52	1.087795

Total SCF energy

	Value	Units
Total Energy	-968.83081524	Eh
Nuclear Repulsion	1864.42253357	Eh
Electronic Energy	-2833.25334881	Eh
One Electron Energy	-5016.63224072	Eh
Two Electron Energy	2183.37889191	Eh
Potential Energy	-1933.14734280	Eh
Kinetic Energy	964.31652756	Eh
Virial Ratio	2.00468133
Dispersion correction	-0.022821057	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.75061	7.56033	-0.19028
y	8.55065	-8.96949	-0.41884
z	-12.30261	12.29453	-0.00808
μ [Debye]			1.16950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-968.83081524	Eh
Final Single Point Energy	-968.85640817
Nuclear Repulsion	1864.42253357	Eh
Zero point vibrational energy	0.46869202	Eh
Dispersion correction	-0.022821057	Eh


Total enthalpy	-968.36175308	Eh
Final Gibbs free energy	-968.43973625	Eh

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