CBC_644

Title:	CBC_644
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280546
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2
Calculation type:	Geometry optimization Minimum
Method:

JOB |

Atomic coordinates [Å]

53
CBC_644
O	0.820144	0.686716	-0.690936
O	-0.487419	-2.318316	2.726410
C	2.159891	0.153777	-0.739249
C	3.046939	1.340961	-1.118196
C	2.536852	-0.471099	0.580534
C	-0.136845	-0.001909	-0.027777
C	2.210425	-0.908784	-1.838271
C	2.982955	2.556992	-0.186584
C	0.202603	-0.856124	1.022528
C	-2.478353	-0.416507	0.305068
C	1.608643	-0.979459	1.382674
C	-3.912861	-0.230736	-0.112882
C	-1.458738	0.227156	-0.381101
C	-4.339828	-1.229966	-1.190537
C	-0.834731	-1.493549	1.701331
C	-2.158759	-1.282153	1.346825
C	-5.791026	-1.060898	-1.620263
C	3.580106	2.349799	1.178493
C	-6.220255	-2.050858	-2.696837
C	4.859103	2.496025	1.518535
C	-7.673222	-1.878020	-3.119352
C	5.323081	2.241030	2.924699
C	5.943948	2.903695	0.562659
H	4.076928	0.980055	-1.187459
H	2.751571	1.654758	-2.122563
H	3.590236	-0.528841	0.822201
H	1.532679	-1.729373	-1.600863
H	1.920314	-0.476308	-2.796669
H	3.218560	-1.316131	-1.925251
H	1.938082	2.851672	-0.079908
H	3.482773	3.386136	-0.691197
H	1.867433	-1.471506	2.310203
H	-4.566029	-0.337606	0.757390
H	-4.054850	0.786052	-0.487849
H	-1.672608	0.908072	-1.195018
H	-4.181047	-2.246856	-0.817891
H	-3.681980	-1.120108	-2.058124
H	-2.948948	-1.793014	1.888152
H	-6.444247	-1.170195	-0.747309
H	-5.945281	-0.039632	-1.985841
H	2.890238	2.033466	1.954437
H	-6.062797	-3.070292	-2.331455
H	-5.568245	-1.938900	-3.568457
H	-8.348182	-2.017263	-2.272177
H	-7.850038	-0.877174	-3.518860
H	-7.955413	-2.596914	-3.889495
H	-1.280162	-2.671425	3.129465
H	5.782534	3.135972	3.353348
H	4.500052	1.936999	3.570335
H	6.084267	1.455979	2.948172
H	6.465441	3.791971	0.928699
H	6.695180	2.113386	0.479132
H	5.572860	3.117492	-0.437579

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	1.442664
O1	C6	1.352706
O2	C15	1.360755
O2	H47	0.956860
C3	C4	1.529660
C3	C7	1.529522
C3	C5	1.508110
C4	C8	1.533208
C4	H24	1.093585
C4	H25	1.092915
C5	C11	1.327942
C5	H26	1.082292
C6	C9	1.395725
C6	C13	1.387339
C7	H29	1.090795
C7	H28	1.090746
C7	H27	1.090444
C8	C18	1.504312
C8	H31	1.091756
C8	H30	1.090860
C9	C11	1.456662
C9	C15	1.393968
C10	C12	1.505658
C10	C16	1.391668
C10	C13	1.387352
C11	H32	1.081385
C12	C14	1.530393
C12	H33	1.093354
C12	H34	1.092986
C13	H35	1.082519
C14	C17	1.522900
C14	H36	1.094597
C14	H37	1.094322
C15	C16	1.386872
C16	H38	1.085547
C17	C19	1.524228
C17	H39	1.095761
C17	H40	1.095640
C18	C20	1.331482
C18	H41	1.085391
C19	C21	1.522992
C19	H42	1.094323
C19	H43	1.094245
C20	C22	1.502530
C20	C23	1.502259
C21	H44	1.092092
C21	H45	1.092045
C21	H46	1.090670
C22	H50	1.093737
C22	H48	1.093507
C22	H49	1.089338
C23	H52	1.093579
C23	H51	1.093149
C23	H53	1.088068

Total SCF energy

	Value	Units
Total Energy	-968.82564320	Eh
Nuclear Repulsion	1919.77621345	Eh
Electronic Energy	-2888.60185666	Eh
One Electron Energy	-5127.50563742	Eh
Two Electron Energy	2238.90378076	Eh
Potential Energy	-1933.15990792	Eh
Kinetic Energy	964.33426472	Eh
Virial Ratio	2.00465749
Dispersion correction	-0.023942687	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.82466	6.66263	-0.16203
y	3.13002	-3.47713	-0.34710
z	-12.15311	12.15690	0.00379
μ [Debye]			0.97370

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-968.8256432	Eh
Nuclear Repulsion	1919.77621345	Eh
Zero point vibrational energy	0.46893486	Eh
Dispersion correction	-0.023942687	Eh

Report data

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