CBC_307

Title:	CBC_307
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280534
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

53
CBC_307
O	1.809704	-0.999893	-1.502136
O	0.451717	-2.734735	2.690273
C	2.902359	-0.253169	-0.924325
C	2.477838	1.217184	-0.765966
C	3.332228	-0.859436	0.387936
C	0.864975	-1.531748	-0.692760
C	4.024186	-0.360392	-1.947759
C	1.244368	1.458938	0.097126
C	1.163431	-1.870505	0.626123
C	-1.415501	-2.229259	-0.424773
C	2.513242	-1.615024	1.110252
C	-2.832095	-2.280389	-0.933749
C	-0.398343	-1.735179	-1.227306
C	-3.646360	-1.051944	-0.499540
C	0.141336	-2.407253	1.406872
C	-1.136672	-2.574895	0.894694
C	-3.103561	0.269169	-1.030618
C	0.907651	2.920060	0.237634
C	-3.891422	1.486066	-0.563189
C	-0.054139	3.422259	1.007730
C	-3.322760	2.791480	-1.105167
C	-0.320759	4.898153	1.077024
C	-0.944588	2.570377	1.867558
H	3.329040	1.764790	-0.347834
H	2.304452	1.620756	-1.768260
H	4.340347	-0.642046	0.720131
H	4.883998	0.231310	-1.631708
H	4.335682	-1.398254	-2.059687
H	3.684010	0.008585	-2.915199
H	1.397879	1.012777	1.082804
H	0.391512	0.936612	-0.343376
H	2.820018	-2.039876	2.056253
H	-2.825884	-2.343530	-2.024473
H	-3.324620	-3.183524	-0.566479
H	-0.584099	-1.447635	-2.253820
H	-3.676528	-1.015170	0.594256
H	-4.680413	-1.181603	-0.832550
H	-1.925377	-2.962469	1.532034
H	-2.061404	0.387465	-0.720157
H	-3.089928	0.242652	-2.126288
H	1.501634	3.614594	-0.352107
H	-3.890527	1.510811	0.531293
H	-4.939300	1.385715	-0.862993
H	-3.869903	3.656619	-0.727524
H	-2.273076	2.908792	-0.824406
H	-3.372564	2.818185	-2.195682
H	-0.321046	-3.102953	3.117917
H	0.367756	5.462714	0.449249
H	-1.341281	5.123048	0.754312
H	-0.227119	5.264067	2.103190
H	-1.994977	2.814810	1.689646
H	-0.811379	1.504527	1.689504
H	-0.753506	2.763282	2.926924

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	1.444077
O1	C6	1.352949
O2	C15	1.360404
O2	H47	0.956884
C3	C4	1.538582
C3	C7	1.522304
C3	C5	1.508103
C4	C8	1.524736
C4	H24	1.095103
C4	H25	1.094315
C5	C11	1.327928
C5	H26	1.083474
C6	C9	1.394017
C6	C13	1.386757
C7	H27	1.090539
C7	H29	1.089864
C7	H28	1.089365
C8	C18	1.505987
C8	H31	1.092808
C8	H30	1.092788
C9	C11	1.456585
C9	C15	1.393681
C10	C12	1.506124
C10	C16	1.392194
C10	C13	1.386645
C11	H32	1.081447
C12	C14	1.536438
C12	H33	1.092568
C12	H34	1.092301
C13	H35	1.082090
C14	C17	1.523816
C14	H36	1.094830
C14	H37	1.094062
C15	C16	1.386988
C16	H38	1.085574
C17	C19	1.523172
C17	H40	1.096076
C17	H39	1.093833
C18	C20	1.330523
C18	H41	1.087652
C19	C21	1.523556
C19	H42	1.094762
C19	H43	1.094532
C20	C23	1.502633
C20	C22	1.501383
C21	H45	1.092898
C21	H46	1.091978
C21	H44	1.091075
C22	H49	1.093703
C22	H50	1.093471
C22	H48	1.089442
C23	H53	1.093609
C23	H51	1.093031
C23	H52	1.088799

Total SCF energy

	Value	Units
Total Energy	-962.75896366	Eh
Nuclear Repulsion	2034.86684215	Eh
Electronic Energy	-2997.62580581	Eh
One Electron Energy	-5354.80011122	Eh
Two Electron Energy	2357.17430541	Eh
Potential Energy	-1924.86483439	Eh
Kinetic Energy	962.10587072	Eh
Virial Ratio	2.00067882
DLPNO-CCSD(T) CCSD Energy	-966.85391	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-967.03152496
T1 diagnostic	0.009966660

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.67993	15.20808	-0.47185
y	24.66410	-24.56869	0.09541
z	-2.97881	3.38676	0.40794
μ [Debye]			1.60388

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-962.75896366	Eh
Nuclear Repulsion	2034.86684215	Eh
DLPNO-CCSD(T) CCSD Energy	-966.85391	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-967.03152496

Report data

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