CBG_2029

Title:	CBG_2029
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280491
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H32O2
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

55
CBG_2029
O	0.365312	-2.506833	-2.447552
O	0.402726	0.410090	1.308215
C	5.393850	-1.185861	-0.401286
C	4.516505	-0.210882	-1.189336
C	6.884198	-0.941259	-0.597266
C	3.047328	-0.479276	-0.996894
C	7.762216	-1.908650	0.187699
C	0.322232	-1.080370	-0.573078
C	-1.121596	-1.442369	-0.309532
C	2.375477	-1.353067	-1.842959
C	2.354272	0.105535	0.050124
C	1.035311	-1.644285	-1.629314
C	1.012079	-0.189532	0.253303
C	-2.902180	0.116278	0.653178
C	-3.753757	1.346718	0.472961
C	-2.038123	-0.248926	-0.296686
C	-5.257826	1.044144	0.383030
C	9.251091	-1.664830	-0.020286
C	-3.126235	-0.640980	1.934613
C	-6.061549	2.285380	0.132556
C	-6.745357	3.001999	1.021914
C	-7.482093	4.246178	0.612764
C	-6.850346	2.667916	2.482740
H	5.142918	-1.111153	0.661232
H	5.146082	-2.209767	-0.698671
H	4.745317	0.811725	-0.878635
H	4.766383	-0.278384	-2.251697
H	7.126150	0.086265	-0.303755
H	7.127826	-1.015573	-1.663077
H	7.514249	-2.934556	-0.101511
H	7.521734	-1.828854	1.252192
H	-1.189639	-1.995122	0.629828
H	-1.450989	-2.128390	-1.089694
H	2.898955	-1.812987	-2.675546
H	2.837165	0.803712	0.722103
H	-3.441034	1.881793	-0.426138
H	-3.592160	2.028284	1.315073
H	-1.967918	0.381505	-1.179803
H	-5.589614	0.544065	1.293537
H	-5.421841	0.335406	-0.433704
H	9.531328	-0.655779	0.289423
H	9.856900	-2.367624	0.553046
H	9.523972	-1.772851	-1.072234
H	-4.047053	-1.226335	1.883138
H	-3.235868	0.051786	2.771881
H	-2.316696	-1.328220	2.171679
H	-6.046168	2.646724	-0.893091
H	0.964741	-2.826174	-3.121303
H	-0.551980	0.396233	1.176630
H	-8.548135	4.158933	0.839563
H	-7.375486	4.446969	-0.452516
H	-7.113487	5.115514	1.163852
H	-7.894491	2.514920	2.767746
H	-6.479787	3.499942	3.087018
H	-6.289899	1.778541	2.762070

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	C12	1.364698
O1	H48	0.956679
O2	C13	1.357828
O2	H49	0.963831
C3	C4	1.530144
C3	C5	1.522950
C3	H25	1.094628
C3	H24	1.094300
C4	C6	1.505839
C4	H27	1.093438
C4	H26	1.092985
C5	C7	1.524116
C5	H29	1.095824
C5	H28	1.095671
C6	C10	1.389504
C6	C11	1.385127
C7	C18	1.522976
C7	H30	1.094355
C7	H31	1.094232
C8	C9	1.511668
C8	C13	1.397278
C8	C12	1.393598
C9	C16	1.504823
C9	H32	1.092045
C9	H33	1.089852
C10	C12	1.387983
C10	H34	1.085706
C11	C13	1.389183
C11	H35	1.082678
C14	C15	1.507197
C14	C19	1.505230
C14	C16	1.334994
C15	C17	1.536835
C15	H37	1.095353
C15	H36	1.092007
C16	H38	1.087321
C17	C20	1.499792
C17	H40	1.093739
C17	H39	1.090498
C18	H43	1.092120
C18	H41	1.092079
C18	H42	1.090703
C19	H44	1.092335
C19	H45	1.092228
C19	H46	1.088050
C20	C21	1.331200
C20	H47	1.087547
C21	C22	1.502719
C21	C23	1.502214
C22	H50	1.093387
C22	H52	1.093304
C22	H51	1.089267
C23	H53	1.093103
C23	H54	1.093038
C23	H55	1.087710

Total SCF energy

	Value	Units
Total Energy	-963.93120614	Eh
Nuclear Repulsion	1793.36923428	Eh
Electronic Energy	-2757.30044042	Eh
One Electron Energy	-4873.04954363	Eh
Two Electron Energy	2115.74910321	Eh
Potential Energy	-1927.18509300	Eh
Kinetic Energy	963.25388687	Eh
Virial Ratio	2.00070316
DLPNO-CCSD(T) CCSD Energy	-968.05496396	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-968.23092366
T1 diagnostic	0.009735915

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.23613	-2.47971	-0.24358
y	6.12101	-6.31313	-0.19212
z	8.16243	-8.47509	-0.31266
μ [Debye]			1.11955

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-963.93120614	Eh
Final Single Point Energy	-968.23092366
Nuclear Repulsion	1793.36923428	Eh
DLPNO-CCSD(T) CCSD Energy	-968.05496396	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-968.23092366

Report data

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