CBD_74

Title:	CBD_74
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280509
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_74
O	0.336754	0.138549	1.947652
O	0.208998	-0.106469	-2.807585
C	2.549477	1.266110	-0.190129
C	1.863235	-0.076932	-0.535819
C	4.053417	1.041137	-0.038524
C	4.347805	0.089570	1.113765
C	2.387539	-1.202816	0.327041
C	0.352974	0.029267	-0.458852
C	3.480092	-1.141504	1.086557
C	2.194034	2.355726	-1.185491
C	-0.318749	0.167380	0.758379
C	-0.429281	0.058713	-1.615671
C	3.924250	-2.288857	1.943623
C	1.175477	3.357282	-0.724212
C	-2.445156	0.420512	-0.343744
C	-1.693886	0.368341	0.817077
C	-1.801198	0.255415	-1.565308
C	-3.941086	0.599787	-0.294010
C	2.741404	2.417466	-2.392301
C	-4.714021	-0.678781	-0.646835
C	-4.418196	-1.874562	0.254993
C	-4.851320	-1.694429	1.706028
C	-4.572255	-2.926893	2.556147
H	2.170744	1.587455	0.786643
H	2.111121	-0.310267	-1.573444
H	4.557646	1.996231	0.117334
H	4.454847	0.620808	-0.964727
H	4.213066	0.600245	2.074809
H	5.397194	-0.217973	1.091461
H	1.807131	-2.121700	0.308849
H	4.904840	-2.651048	1.625109
H	3.221107	-3.119765	1.904004
H	4.027132	-1.975674	2.985887
H	0.959100	4.095788	-1.495172
H	0.242818	2.858868	-0.447975
H	1.529384	3.881558	0.167421
H	-2.155431	0.478086	1.789934
H	-2.371327	0.281810	-2.488882
H	-4.228508	0.948018	0.699478
H	-4.233263	1.387881	-0.992454
H	2.466551	3.194872	-3.094277
H	3.469311	1.691343	-2.733384
H	-4.486001	-0.951789	-1.680827
H	-5.785189	-0.456521	-0.617977
H	-4.922662	-2.754546	-0.155750
H	-3.346765	-2.096597	0.223664
H	1.218521	-0.231692	1.824488
H	-0.426773	-0.022300	-3.517314
H	-5.919823	-1.457440	1.737046
H	-4.336614	-0.835543	2.144347
H	-4.892925	-2.784031	3.588814
H	-5.093928	-3.802424	2.163501
H	-3.504894	-3.156903	2.568405

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	1.358266
O1	H47	0.964241
O2	C12	1.362110
O2	H48	0.956559
C3	C4	1.547318
C3	C5	1.528212
C3	C10	1.518008
C3	H24	1.095803
C4	C8	1.515945
C4	C7	1.512295
C4	H25	1.092043
C5	C6	1.523126
C5	H27	1.093469
C5	H26	1.091212
C6	C9	1.506389
C6	H28	1.096608
C6	H29	1.093754
C7	C9	1.332027
C7	H30	1.086992
C8	C11	1.397118
C8	C12	1.396789
C9	C13	1.499419
C10	C14	1.501117
C10	C19	1.326581
C11	C16	1.390983
C12	C17	1.386861
C13	H33	1.093153
C13	H31	1.092790
C13	H32	1.089214
C14	H36	1.093218
C14	H35	1.092967
C14	H34	1.089307
C15	C18	1.507455
C15	C17	1.390740
C15	C16	1.383703
C16	H37	1.082367
C17	H38	1.085695
C18	C20	1.535138
C18	H40	1.092833
C18	H39	1.091281
C19	H42	1.083255
C19	H41	1.082901
C20	C21	1.526662
C20	H44	1.094364
C20	H43	1.093465
C21	C22	1.524974
C21	H46	1.094644
C21	H45	1.094334
C22	C23	1.523006
C22	H49	1.094908
C22	H50	1.093037
C23	H52	1.092185
C23	H53	1.091931
C23	H51	1.090706

Total SCF energy

	Value	Units
Total Energy	-962.75902602	Eh
Nuclear Repulsion	2009.66749681	Eh
Electronic Energy	-2972.42652283	Eh
One Electron Energy	-5304.67289073	Eh
Two Electron Energy	2332.24636790	Eh
Potential Energy	-1924.87417689	Eh
Kinetic Energy	962.11515087	Eh
Virial Ratio	2.00066923
DLPNO-CCSD(T) CCSD Energy	-966.86040393	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-967.03858909
T1 diagnostic	0.009836530

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.24143	8.28716	0.04573
y	-5.14209	4.94536	-0.19674
z	7.41962	-7.80525	-0.38563
μ [Debye]			1.10652

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-962.75902602	Eh
Nuclear Repulsion	2009.66749681	Eh
DLPNO-CCSD(T) CCSD Energy	-966.86040393	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-967.03858909

Report data

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