CBD_44

Title:	CBD_44
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280510
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

53
CBD_44
O	0.662887	-1.600605	1.546608
O	0.085541	0.333727	-2.769607
C	1.794212	1.298677	0.364958
C	1.805509	0.070785	-0.577970
C	3.228953	1.763902	0.617418
C	4.035143	0.679752	1.319068
C	2.894188	-0.908194	-0.199604
C	0.444247	-0.592174	-0.632281
C	3.882828	-0.665866	0.659646
C	0.896893	2.401112	-0.148520
C	-0.059008	-1.357817	0.422280
C	-0.398111	-0.406513	-1.729997
C	4.908838	-1.700874	1.012001
C	1.359988	3.185880	-1.342936
C	-2.165193	-1.677030	-0.701919
C	-1.342934	-1.893161	0.388829
C	-1.676516	-0.938506	-1.773800
C	-3.582088	-2.186925	-0.715922
C	-0.264659	2.650566	0.443244
C	-4.642675	-1.102196	-0.478995
C	-4.521948	-0.363984	0.858916
C	-3.656611	0.894078	0.822536
C	-3.532624	1.552110	2.189917
H	1.379906	0.970574	1.323686
H	2.027393	0.418846	-1.589158
H	3.223330	2.678347	1.214410
H	3.709518	2.006311	-0.334926
H	3.734521	0.600152	2.370509
H	5.095454	0.947127	1.336707
H	2.838687	-1.881925	-0.679323
H	4.700535	-2.657043	0.533796
H	4.943000	-1.858067	2.093238
H	5.906585	-1.373488	0.709518
H	2.272539	3.743491	-1.120675
H	1.575559	2.528756	-2.187451
H	0.598887	3.898252	-1.657606
H	-1.679892	-2.472707	1.238555
H	-2.301859	-0.761950	-2.643531
H	-3.782550	-2.669770	-1.675918
H	-3.690437	-2.958182	0.050179
H	-0.931618	3.425029	0.083416
H	-0.592380	2.077699	1.302455
H	-5.620989	-1.584745	-0.541575
H	-4.610236	-0.376329	-1.297685
H	-5.521178	-0.080128	1.202487
H	-4.129658	-1.049795	1.618092
H	1.590912	-1.390049	1.391218
H	-0.595849	0.415257	-3.436114
H	-4.093753	1.601447	0.110547
H	-2.661833	0.655558	0.440936
H	-3.027813	0.889061	2.896078
H	-2.960154	2.479215	2.138909
H	-4.514086	1.791698	2.605921

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	C11	1.358010
O1	H47	0.964215
O2	C12	1.364794
O2	H48	0.956646
C3	C4	1.548212
C3	C5	1.529265
C3	C10	1.511358
C3	H24	1.094742
C4	C8	1.515090
C4	C7	1.512211
C4	H25	1.092191
C5	C6	1.522378
C5	H27	1.093921
C5	H26	1.092081
C6	C9	1.506229
C6	H28	1.096466
C6	H29	1.093645
C7	C9	1.332082
C7	H30	1.086905
C8	C11	1.396987
C8	C12	1.396072
C9	C13	1.499364
C10	C14	1.502314
C10	C19	1.327258
C11	C16	1.391466
C12	C17	1.385372
C13	H32	1.093138
C13	H33	1.092784
C13	H31	1.089187
C14	H34	1.092282
C14	H35	1.091553
C14	H36	1.088929
C15	C18	1.505915
C15	C17	1.390378
C15	C16	1.382951
C16	H37	1.082335
C17	H38	1.085660
C18	C20	1.535453
C18	H39	1.093122
C18	H40	1.092469
C19	H41	1.083561
C19	H42	1.083430
C20	C21	1.532820
C20	H44	1.094618
C20	H43	1.092643
C21	C22	1.527368
C21	H46	1.095708
C21	H45	1.094110
C22	C23	1.522534
C22	H49	1.094711
C22	H50	1.091830
C23	H53	1.092579
C23	H51	1.092306
C23	H52	1.090801

Total SCF energy

	Value	Units
Total Energy	-962.75732500	Eh
Nuclear Repulsion	2059.73244789	Eh
Electronic Energy	-3022.48977290	Eh
One Electron Energy	-5404.88909220	Eh
Two Electron Energy	2382.39931930	Eh
Potential Energy	-1924.88702608	Eh
Kinetic Energy	962.12970108	Eh
Virial Ratio	2.00065233
DLPNO-CCSD(T) CCSD Energy	-966.86249903	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-967.0407909
T1 diagnostic	0.009804958

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.45979	6.76956	0.30977
y	9.52942	-9.32902	0.20040
z	7.23365	-7.83217	-0.59852
μ [Debye]			1.78712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-962.757325	Eh
Nuclear Repulsion	2059.73244789	Eh
DLPNO-CCSD(T) CCSD Energy	-966.86249903	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-967.0407909

Report data

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