CBC_177

Title:	CBC_177
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280552
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_177
O	1.233799	0.517734	-1.007211
O	-0.098469	-2.042361	2.747104
C	2.533800	-0.105778	-1.055944
C	3.476153	0.973848	-1.595721
C	2.931979	-0.625563	0.302761
C	0.268869	-0.027822	-0.231776
C	2.463520	-1.274815	-2.040057
C	3.471026	2.307464	-0.841733
C	0.602057	-0.807442	0.876562
C	-2.074401	-0.210400	0.260117
C	2.012950	-1.001604	1.184022
C	-3.511728	0.060852	-0.096697
C	-1.049508	0.279137	-0.536120
C	-4.100233	-1.014775	-1.012336
C	-0.440805	-1.290959	1.665140
C	-1.762738	-1.002275	1.361395
C	-5.551661	-0.747887	-1.388367
C	4.110910	2.258214	0.513573
C	-6.146660	-1.818534	-2.295161
C	3.519662	2.358782	1.701657
C	-7.596257	-1.541616	-2.671308
C	4.316855	2.254225	2.970341
C	2.043033	2.522402	1.909179
H	4.486279	0.554041	-1.617199
H	3.193314	1.160962	-2.634401
H	3.989416	-0.732568	0.506673
H	1.756171	-2.024801	-1.684908
H	2.144538	-0.923492	-3.022173
H	3.441236	-1.749215	-2.135066
H	2.446457	2.670560	-0.783922
H	4.017341	3.029725	-1.455251
H	2.283963	-1.426067	2.140964
H	-4.111192	0.125101	0.815507
H	-3.586904	1.033384	-0.589728
H	-1.256581	0.899235	-1.398941
H	-4.019195	-1.988427	-0.518814
H	-3.490188	-1.083593	-1.918235
H	-2.557098	-1.392541	1.990011
H	-6.155369	-0.669450	-0.477266
H	-5.625185	0.226786	-1.883398
H	5.189043	2.106583	0.505861
H	-6.075173	-2.790886	-1.798164
H	-5.540534	-1.898109	-3.202722
H	-8.229456	-1.487044	-1.783196
H	-7.690190	-0.590907	-3.200341
H	-7.999011	-2.322008	-3.318093
H	-0.891195	-2.290902	3.221858
H	5.383007	2.147630	2.772721
H	4.170716	3.135659	3.600234
H	3.987834	1.390725	3.556048
H	1.653651	1.671159	2.475073
H	1.833284	3.418879	2.498174
H	1.480056	2.579275	0.981037

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	1.442617
O1	C6	1.352783
O2	C15	1.361046
O2	H47	0.956859
C3	C4	1.531333
C3	C7	1.529727
C3	C5	1.508245
C4	C8	1.532010
C4	H24	1.094100
C4	H25	1.092642
C5	C11	1.327645
C5	H26	1.082221
C6	C9	1.395434
C6	C13	1.387432
C7	H29	1.090876
C7	H28	1.090747
C7	H27	1.090391
C8	C18	1.499577
C8	H31	1.093858
C8	H30	1.088541
C9	C11	1.457000
C9	C15	1.393989
C10	C12	1.505591
C10	C16	1.391766
C10	C13	1.387100
C11	H32	1.081367
C12	C14	1.530263
C12	H33	1.093435
C12	H34	1.092954
C13	H35	1.082525
C14	C17	1.522916
C14	H36	1.094591
C14	H37	1.094323
C15	C16	1.386761
C16	H38	1.085575
C17	C19	1.524003
C17	H39	1.095774
C17	H40	1.095650
C18	C20	1.330876
C18	H41	1.088771
C19	C21	1.522991
C19	H42	1.094342
C19	H43	1.094252
C20	C22	1.502001
C20	C23	1.500090
C21	H44	1.092091
C21	H45	1.092038
C21	H46	1.090666
C22	H50	1.094047
C22	H49	1.093182
C22	H48	1.089539
C23	H51	1.093832
C23	H52	1.092969
C23	H53	1.087026

Total SCF energy

	Value	Units
Total Energy	-968.82650370	Eh
Nuclear Repulsion	1967.94021914	Eh
Electronic Energy	-2936.76672284	Eh
One Electron Energy	-5223.91706773	Eh
Two Electron Energy	2287.15034489	Eh
Potential Energy	-1933.16645049	Eh
Kinetic Energy	964.33994679	Eh
Virial Ratio	2.00465246
Dispersion correction	-0.026338717	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.46231	14.09440	-0.36791
y	2.85660	-3.19381	-0.33721
z	-8.45629	8.58302	0.12674
μ [Debye]			1.30879

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-968.8265037	Eh
Final Single Point Energy	-968.85791153
Nuclear Repulsion	1967.94021914	Eh
Zero point vibrational energy	0.4691019	Eh
Dispersion correction	-0.026338717	Eh


Total enthalpy	-968.36322193	Eh
Final Gibbs free energy	-968.43961599	Eh

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