CBD_185

Title:	CBD_185
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280516
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_185
O	0.939539	-1.739656	1.497739
O	-0.049114	0.606136	-2.605787
C	2.091728	1.246382	0.364459
C	1.977803	0.037111	-0.591791
C	3.556695	1.651571	0.517511
C	4.370867	0.518507	1.127759
C	3.047053	-0.995665	-0.317269
C	0.581148	-0.557070	-0.581100
C	4.113342	-0.806123	0.458018
C	1.188387	2.381474	-0.084260
C	0.145448	-1.402588	0.445687
C	-0.352292	-0.237847	-1.576538
C	5.124870	-1.884814	0.703537
C	-0.081828	2.561436	0.693746
C	-2.040232	-1.611516	-0.545586
C	-1.142387	-1.922862	0.461750
C	-1.631710	-0.767986	-1.570246
C	-3.460533	-2.115476	-0.503059
C	1.496991	3.161542	-1.117413
C	-4.471600	-1.004962	-0.194489
C	-4.279059	-0.376336	1.181223
C	-5.240519	0.771367	1.483403
C	-4.999652	2.014340	0.633216
H	1.736181	0.914857	1.346373
H	2.168061	0.400812	-1.606899
H	3.632714	2.550736	1.131341
H	3.971133	1.903429	-0.462557
H	4.154364	0.425477	2.198510
H	5.438583	0.745377	1.064109
H	2.912014	-1.954475	-0.810705
H	6.105290	-1.586658	0.324246
H	4.841486	-2.821961	0.226564
H	5.243099	-2.066458	1.774895
H	-0.666751	1.638445	0.691420
H	0.145909	2.789514	1.738018
H	-0.695397	3.364895	0.288979
H	-1.424283	-2.567601	1.284319
H	-2.306927	-0.481987	-2.366737
H	-3.711434	-2.569547	-1.464686
H	-3.543313	-2.903675	0.249263
H	0.838504	3.960822	-1.433959
H	2.422028	3.046085	-1.670664
H	-5.483457	-1.415573	-0.265959
H	-4.394930	-0.238186	-0.969622
H	-4.393972	-1.154819	1.942244
H	-3.250567	-0.013341	1.274035
H	1.859336	-1.534635	1.296544
H	0.530551	1.305797	-2.289512
H	-5.145645	1.040016	2.538699
H	-6.271748	0.428783	1.350137
H	-5.662977	2.828965	0.926876
H	-3.971013	2.365927	0.742711
H	-5.168851	1.822739	-0.427196

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	1.360518
O1	H47	0.963608
O2	C12	1.365129
O2	H48	0.962064
C3	C4	1.545875
C3	C5	1.527656
C3	C10	1.518489
C3	H24	1.095663
C4	C8	1.517831
C4	C7	1.511716
C4	H25	1.094952
C5	C6	1.522863
C5	H27	1.093492
C5	H26	1.091359
C6	C9	1.506492
C6	H28	1.096374
C6	H29	1.093407
C7	C9	1.331904
C7	H30	1.086753
C8	C12	1.401467
C8	C11	1.399652
C9	C13	1.499014
C10	C14	1.500375
C10	C19	1.330845
C11	C16	1.389051
C12	C17	1.384918
C13	H33	1.093060
C13	H31	1.092695
C13	H32	1.089061
C14	H35	1.092880
C14	H34	1.092727
C14	H36	1.088967
C15	C18	1.507660
C15	C17	1.388654
C15	C16	1.384842
C16	H37	1.082485
C17	H38	1.082641
C18	C20	1.533204
C18	H40	1.092748
C18	H39	1.092638
C19	H42	1.084025
C19	H41	1.082892
C20	C21	1.524738
C20	H43	1.094333
C20	H44	1.093003
C21	C22	1.527397
C21	H45	1.094712
C21	H46	1.094612
C22	C23	1.525063
C22	H50	1.094786
C22	H49	1.093080
C23	H52	1.092566
C23	H51	1.090803
C23	H53	1.090785

Total SCF energy

	Value	Units
Total Energy	-962.75767676	Eh
Nuclear Repulsion	2024.97348515	Eh
Electronic Energy	-2987.73116191	Eh
One Electron Energy	-5334.70441802	Eh
Two Electron Energy	2346.97325611	Eh
Potential Energy	-1924.87355302	Eh
Kinetic Energy	962.11587627	Eh
Virial Ratio	2.00066707
DLPNO-CCSD(T) CCSD Energy	-966.86108189	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-967.03968861
T1 diagnostic	0.009797100

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.81396	10.74989	0.93593
y	9.56566	-9.05263	0.51303
z	7.81737	-7.36183	0.45554
μ [Debye]			2.94967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-962.75767676	Eh
Nuclear Repulsion	2024.97348515	Eh
DLPNO-CCSD(T) CCSD Energy	-966.86108189	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-967.03968861

Report data

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