CBG_1650

Title:	CBG_1650
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280506
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H32O2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

55
CBG_1650
O	0.050191	-2.742088	-1.597845
O	0.571134	0.501562	1.843762
C	5.268811	-1.036024	-0.657858
C	4.204456	-0.145300	-1.301869
C	6.681650	-0.706892	-1.121209
C	2.815056	-0.471362	-0.822081
C	7.746503	-1.596153	-0.490360
C	0.249083	-1.164449	0.140522
C	-1.103463	-1.583633	0.675139
C	2.060952	-1.450303	-1.457394
C	2.280898	0.168976	0.283190
C	0.802712	-1.785067	-0.978513
C	1.017522	-0.171283	0.751987
C	-2.433675	0.529570	0.180399
C	-3.425802	1.568932	0.632345
C	-2.074342	-0.466095	0.991727
C	-4.829506	1.350603	0.044703
C	9.157336	-1.253302	-0.950240
C	-1.902818	0.685065	-1.217758
C	-5.768261	2.463246	0.402145
C	-6.758092	2.444627	1.292102
C	-7.598991	3.665843	1.538578
C	-7.136079	1.252381	2.123939
H	5.204141	-0.937223	0.430036
H	5.041295	-2.083418	-0.880238
H	4.429563	0.901199	-1.081090
H	4.253546	-0.253094	-2.388987
H	6.903673	0.341227	-0.891721
H	6.737209	-0.794940	-2.212096
H	7.527113	-2.642032	-0.726132
H	7.684864	-1.512943	0.598972
H	-0.948704	-2.168948	1.585429
H	-1.557706	-2.268483	-0.041495
H	2.454958	-1.957459	-2.332844
H	2.827668	0.949062	0.797657
H	-3.068094	2.562359	0.342007
H	-3.501485	1.569336	1.721707
H	-2.534271	-0.499815	1.976837
H	-5.203355	0.384109	0.383962
H	-4.760021	1.283851	-1.044825
H	9.253864	-1.356531	-2.033182
H	9.414426	-0.223217	-0.694454
H	9.899695	-1.904835	-0.487659
H	-1.601849	-0.263819	-1.658053
H	-1.028054	1.340841	-1.221216
H	-2.650560	1.141550	-1.867559
H	-5.587838	3.399689	-0.121502
H	0.535303	-3.081377	-2.349441
H	-0.390239	0.449414	1.873387
H	-7.538843	3.974740	2.585613
H	-8.652694	3.459990	1.331639
H	-7.286887	4.503969	0.916772
H	-7.076774	1.500593	3.186775
H	-6.503214	0.385909	1.947453
H	-8.171537	0.961936	1.928058

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	C12	1.365924
O1	H48	0.956738
O2	C13	1.357923
O2	H49	0.963242
C3	C4	1.530030
C3	C5	1.522871
C3	H25	1.094646
C3	H24	1.094284
C4	C6	1.505638
C4	H27	1.093552
C4	H26	1.092967
C5	C7	1.524030
C5	H29	1.095844
C5	H28	1.095679
C6	C10	1.389468
C6	C11	1.384551
C7	C18	1.522986
C7	H30	1.094341
C7	H31	1.094243
C8	C9	1.513576
C8	C13	1.396698
C8	C12	1.394242
C9	C16	1.513845
C9	H32	1.093239
C9	H33	1.090376
C10	C12	1.387286
C10	H34	1.085753
C11	C13	1.389844
C11	H35	1.082667
C14	C15	1.506268
C14	C19	1.503606
C14	C16	1.333687
C15	C17	1.537327
C15	H36	1.095056
C15	H37	1.091988
C16	H38	1.087710
C17	C20	1.499000
C17	H40	1.093780
C17	H39	1.090399
C18	H41	1.092125
C18	H42	1.092061
C18	H43	1.090676
C19	H45	1.093282
C19	H46	1.090751
C19	H44	1.088496
C20	C21	1.331216
C20	H47	1.087972
C21	C22	1.503074
C21	C23	1.502091
C22	H51	1.093384
C22	H50	1.093306
C22	H52	1.089269
C23	H55	1.093115
C23	H53	1.093045
C23	H54	1.087400

Total SCF energy

	Value	Units
Total Energy	-970.03789250	Eh
Nuclear Repulsion	1824.53736910	Eh
Electronic Energy	-2794.57526160	Eh
One Electron Energy	-4938.21976848	Eh
Two Electron Energy	2143.64450689	Eh
Potential Energy	-1935.42551874	Eh
Kinetic Energy	965.38762624	Eh
Virial Ratio	2.00481699
Dispersion correction	-0.023752053	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.37463	-3.69918	-0.32454
y	6.78159	-6.96026	-0.17868
z	-0.79685	0.23545	-0.56140
μ [Debye]			1.70967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-970.0378925	Eh
Final Single Point Energy	-970.06164464
Nuclear Repulsion	1824.5373691	Eh
Zero point vibrational energy	0.49016611	Eh
Dispersion correction	-0.023752053	Eh


Total enthalpy	-969.54363119	Eh
Final Gibbs free energy	-969.62592773	Eh

Report data

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