CBN_33

Title:	CBN_33
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280467
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H26O2
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

49
CBN_33
O	-0.695951	1.852784	-0.696100
O	-0.222652	-2.131783	1.869779
C	-2.100219	1.947516	-0.390552
C	-2.695055	0.552670	-0.381426
C	-1.915530	-0.501588	0.110005
C	-0.531995	-0.195615	0.525222
C	0.035870	0.994687	0.051443
C	-2.269546	2.614978	0.974999
C	-2.651058	2.836112	-1.493512
C	2.165870	0.508719	1.046456
C	3.613056	0.857690	1.280006
C	1.357350	1.338296	0.285322
C	-3.990372	0.301455	-0.807946
C	0.292015	-0.995249	1.325003
C	-2.458282	-1.787113	0.121966
C	4.482862	0.700466	0.027591
C	1.614035	-0.649176	1.575066
C	-3.752854	-2.040751	-0.308717
C	4.550434	-0.732301	-0.489071
C	-4.519661	-0.976559	-0.766065
C	5.363815	-0.895514	-1.771520
C	-4.300973	-3.441958	-0.305735
C	6.847074	-0.577606	-1.617474
H	-1.825231	2.009753	1.765251
H	-1.793102	3.596147	0.974819
H	-3.329654	2.735119	1.198695
H	-2.568451	2.344098	-2.461793
H	-3.694272	3.090500	-1.312565
H	-2.076887	3.761563	-1.522220
H	3.679027	1.890209	1.631023
H	4.014025	0.229322	2.079459
H	1.727628	2.269697	-0.123419
H	-4.604331	1.111484	-1.179461
H	-1.856857	-2.610413	0.475266
H	5.486581	1.063979	0.260885
H	4.094323	1.350021	-0.763273
H	2.222293	-1.302336	2.193143
H	4.971573	-1.377078	0.291518
H	3.533939	-1.093052	-0.666750
H	-5.537102	-1.147019	-1.099040
H	4.932065	-0.260281	-2.551219
H	5.254654	-1.923658	-2.125965
H	-4.213833	-3.895348	-1.295592
H	-3.761382	-4.076298	0.396724
H	-5.356544	-3.453728	-0.032671
H	0.450487	-2.546720	2.409125
H	7.390725	-0.777908	-2.541565
H	7.014973	0.469749	-1.362524
H	7.297483	-1.185946	-0.829538

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	1.440244
O1	C7	1.353038
O2	C14	1.361386
O2	H46	0.957174
C3	C8	1.529348
C3	C9	1.519719
C3	C4	1.516413
C4	C5	1.400223
C4	C13	1.386677
C5	C6	1.476548
C5	C15	1.395456
C6	C7	1.401341
C6	C14	1.399306
C7	C12	1.385307
C8	H25	1.090730
C8	H26	1.090093
C8	H24	1.090051
C9	H29	1.089475
C9	H27	1.089252
C9	H28	1.088922
C10	C11	1.506875
C10	C17	1.387325
C10	C12	1.386084
C11	C16	1.532914
C11	H31	1.093045
C11	H30	1.092548
C12	H32	1.082443
C13	C20	1.383915
C13	H33	1.082181
C14	C17	1.389257
C15	C18	1.387709
C15	H34	1.079053
C16	C19	1.524574
C16	H36	1.094692
C16	H35	1.092712
C17	H37	1.085640
C18	C22	1.504601
C18	C20	1.389124
C19	C21	1.527384
C19	H38	1.096547
C19	H39	1.093148
C20	H40	1.084027
C21	C23	1.524747
C21	H41	1.094468
C21	H42	1.092990
C22	H43	1.092233
C22	H45	1.090382
C22	H44	1.089493
C23	H49	1.092606
C23	H48	1.090936
C23	H47	1.090698

Total SCF energy

	Value	Units
Total Energy	-960.47035624	Eh
Nuclear Repulsion	1919.50991857	Eh
Electronic Energy	-2879.98027480	Eh
One Electron Energy	-5121.60557692	Eh
Two Electron Energy	2241.62530212	Eh
Potential Energy	-1920.26631652	Eh
Kinetic Energy	959.79596029	Eh
Virial Ratio	2.00070265
DLPNO-CCSD(T) CCSD Energy	-964.48142763	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-964.66396152
T1 diagnostic	0.009853946

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.38296	-20.12216	0.26080
y	0.71361	-0.91826	-0.20466
z	-5.82443	6.27904	0.45461
μ [Debye]			1.43013

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-960.47035624	Eh
Nuclear Repulsion	1919.50991857	Eh
DLPNO-CCSD(T) CCSD Energy	-964.48142763	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-964.66396152

Report data

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