CBG_52

Title:	CBG_52
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280486
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_52
O	-0.407515	-3.398107	-1.591741
O	-1.205391	-0.757850	2.281101
C	3.399714	0.576262	-0.144140
C	3.272098	-0.839385	0.423011
C	4.830257	1.097418	-0.147435
C	1.846975	-1.325143	0.414545
C	4.949531	2.517529	-0.687907
C	-0.867297	-2.107412	0.325444
C	-2.317009	-2.541331	0.309167
C	1.384121	-2.163267	-0.589701
C	0.952186	-0.878034	1.375018
C	0.050285	-2.554081	-0.621110
C	-0.382811	-1.248363	1.314975
C	-3.390572	-0.533252	-0.789414
C	-4.341229	0.630600	-0.746252
C	-3.300638	-1.394539	0.222713
C	-3.619825	1.991162	-0.763091
C	6.381455	3.036173	-0.689601
C	-2.533785	-0.645213	-2.019694
C	-2.812963	2.235722	0.476526
C	-1.490586	2.335296	0.600333
C	-0.857697	2.585464	1.939541
C	-0.506805	2.204535	-0.527543
H	2.998323	0.589834	-1.162675
H	2.765003	1.251662	0.438332
H	3.899178	-1.521427	-0.156909
H	3.657450	-0.852533	1.446160
H	5.461592	0.428554	-0.742874
H	5.231661	1.063611	0.871486
H	4.318482	3.182391	-0.090082
H	4.544974	2.550738	-1.704222
H	-2.520510	-3.113039	1.217601
H	-2.465901	-3.228421	-0.523431
H	2.066196	-2.523072	-1.353812
H	1.272715	-0.221393	2.174211
H	-4.968118	0.563980	0.146242
H	-5.009808	0.581131	-1.611680
H	-3.980528	-1.264025	1.062172
H	-4.378467	2.773936	-0.852299
H	-3.002113	2.064367	-1.658859
H	7.026289	2.408280	-1.308095
H	6.439275	4.053980	-1.077230
H	6.798542	3.041322	0.319653
H	-1.606196	-0.080274	-1.902687
H	-3.054296	-0.244276	-2.891124
H	-2.253314	-1.676013	-2.230826
H	-3.402084	2.331857	1.386962
H	0.318034	-3.632950	-2.169501
H	-2.087273	-0.645375	1.913850
H	-0.156252	1.785940	2.186154
H	-1.599547	2.639057	2.735197
H	-0.292967	3.521763	1.929461
H	-0.975451	2.162678	-1.508137
H	0.090890	1.297443	-0.395834
H	0.191208	3.045359	-0.523842

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	1.365315
O1	H48	0.956755
O2	C13	1.360382
O2	H49	0.961894
C3	C4	1.530360
C3	C5	1.522520
C3	H24	1.094857
C3	H25	1.094667
C4	C6	1.505659
C4	H27	1.093391
C4	H26	1.093031
C5	C7	1.524156
C5	H28	1.095678
C5	H29	1.095659
C6	C10	1.387514
C6	C11	1.386745
C7	C18	1.522958
C7	H31	1.094379
C7	H30	1.094376
C8	C9	1.513346
C8	C13	1.397091
C8	C12	1.391918
C9	C16	1.513318
C9	H32	1.092481
C9	H33	1.089716
C10	C12	1.390266
C10	H34	1.085611
C11	C13	1.386710
C11	H35	1.082878
C14	C19	1.503399
C14	C15	1.503384
C14	C16	1.332030
C15	C17	1.540077
C15	H37	1.094719
C15	H36	1.092691
C16	H38	1.088106
C17	C20	1.499162
C17	H39	1.093723
C17	H40	1.090563
C18	H41	1.092060
C18	H43	1.092054
C18	H42	1.090656
C19	H44	1.092368
C19	H45	1.091363
C19	H46	1.088940
C20	C21	1.331887
C20	H47	1.088669
C21	C23	1.502341
C21	C22	1.502202
C22	H52	1.093470
C22	H50	1.091825
C22	H51	1.089166
C23	H54	1.094259
C23	H55	1.092804
C23	H53	1.087633

Total SCF energy

	Value	Units
Total Energy	-963.92133161	Eh
Nuclear Repulsion	2020.61746054	Eh
Electronic Energy	-2984.53879215	Eh
One Electron Energy	-5327.74144676	Eh
Two Electron Energy	2343.20265461	Eh
Potential Energy	-1927.21348277	Eh
Kinetic Energy	963.29215116	Eh
Virial Ratio	2.00065316
DLPNO-CCSD(T) CCSD Energy	-968.05896464	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-968.23587302
T1 diagnostic	0.009665483

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.60276	-14.25595	0.34681
y	21.66978	-21.58179	0.08799
z	-5.75248	4.90677	-0.84571
μ [Debye]			2.33409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-963.92133161	Eh
Final Single Point Energy	-968.23587302
Nuclear Repulsion	2020.61746054	Eh
DLPNO-CCSD(T) CCSD Energy	-968.05896464	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-968.23587302

Report data

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