2a_OSS

Title:	2a_OSS
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/480235
Program:	Orca 6.0.1 - RELEASE
Author:	Hölter, Niklas
Formula:	C13H14O2
Calculation type:	Geometry optimization
Method:	DFT ( M062X )
Calculation type:	Single point
Method:	DFT ( M062X )

JOB |

Atomic coordinates [Å]

29
2a_OSS
O	-2.544755	1.607063	-2.236189
C	-2.717966	0.921623	-1.241049
C	-1.659704	0.333389	-0.464251
C	-0.226191	0.515105	-0.819963
C	0.512544	-0.252545	0.236113
C	-0.431985	-0.889116	1.213540
C	-1.850874	-0.503749	0.752505
C	1.922055	-0.360734	0.297114
C	2.750706	0.268738	-0.663333
C	4.126760	0.158247	-0.598149
C	4.732014	-0.578641	0.419048
C	3.935106	-1.206642	1.375471
C	2.558033	-1.103580	1.321431
O	-3.940325	0.634382	-0.760254
C	-5.040244	1.183572	-1.486697
H	0.049498	1.579121	-0.840778
H	-0.016273	0.147792	-1.834673
H	-0.300816	-1.975560	1.236148
H	-0.235485	-0.542181	2.232904
H	-2.464616	-1.380306	0.524838
H	-2.398932	0.051205	1.519738
H	2.298698	0.845177	-1.460943
H	4.738044	0.649434	-1.345241
H	5.809908	-0.662417	0.465825
H	4.396992	-1.780957	2.169147
H	1.955349	-1.598111	2.072964
H	-5.040339	0.812639	-2.510812
H	-5.934181	0.855793	-0.965109
H	-4.983023	2.271257	-1.495300

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

MOLECULAR INFO


Multiplicity	3
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C2	1.220710
C2	O14	1.344557
C2	C3	1.438525
C3	C4	1.488123
C3	C7	1.489242
C4	C5	1.500104
C4	H16	1.099349
C4	H17	1.099373
C5	C8	1.414973
C5	C6	1.500907
C6	H18	1.094567
C6	H19	1.094568
C6	C7	1.540879
C7	H20	1.094013
C7	H21	1.094069
C8	C13	1.416162
C8	C9	1.416106
C9	C10	1.382021
C9	H22	1.082947
C10	H23	1.083088
C10	C11	1.394283
C11	H24	1.082156
C11	C12