exo_THC_244

Title:	exo_THC_244
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280560
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

53
exo_THC_244
O	-0.825486	0.731128	-1.952507
O	-0.018519	-1.312010	2.328188
C	-2.827906	0.203467	-0.769787
C	-2.057126	-0.324974	0.447337
C	-2.056595	1.313642	-1.488112
C	-4.264608	0.527794	-0.370196
C	-2.717597	-1.662200	0.849269
C	-0.577058	-0.415232	0.155330
C	-4.969284	-0.728536	0.154036
C	-4.159258	-1.426571	1.212333
C	-0.059228	0.068086	-1.047844
C	-1.744770	2.517318	-0.603623
C	-2.755411	1.757496	-2.762817
C	0.344865	-0.946226	1.065294
C	1.277173	-0.100843	-1.387955
C	2.150273	-0.716408	-0.506511
C	-4.660648	-1.773503	2.390498
C	1.678461	-1.119261	0.736334
C	3.609574	-0.859398	-0.849446
C	4.436541	0.345600	-0.396035
C	5.915918	0.206175	-0.735801
C	6.761267	1.425260	-0.371794
C	6.837682	1.704273	1.125126
H	-2.866048	-0.614935	-1.500110
H	-2.218222	0.380727	1.276420
H	-4.823733	0.922834	-1.219395
H	-4.269742	1.299870	0.405070
H	-2.204983	-2.163057	1.668985
H	-2.649689	-2.338567	-0.009046
H	-5.109183	-1.418369	-0.686097
H	-5.961869	-0.484541	0.534211
H	-1.138752	2.241025	0.258633
H	-2.665808	2.976859	-0.243455
H	-1.193039	3.261547	-1.177499
H	-3.649318	2.338895	-2.540540
H	-3.036169	0.895986	-3.369641
H	-2.079331	2.380752	-3.347361
H	1.615862	0.274565	-2.345381
H	-4.057072	-2.277835	3.136001
H	-5.694842	-1.575689	2.645794
H	2.341119	-1.555240	1.473371
H	4.007169	-1.764578	-0.382825
H	3.720541	-0.987945	-1.929243
H	-0.894842	-0.982364	2.524158
H	4.303380	0.475283	0.681181
H	4.034938	1.250407	-0.863884
H	6.320765	-0.677835	-0.230244
H	6.014774	0.013170	-1.808628
H	6.362798	2.304637	-0.887576
H	7.772767	1.279765	-0.759923
H	7.503666	2.541906	1.336127
H	5.860726	1.951535	1.542540
H	7.217547	0.834338	1.665940

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	C5	1.438963
O1	C11	1.358378
O2	C14	1.364092
O2	H44	0.956563
C3	C4	1.534517
C3	C5	1.530817
C3	C6	1.526098
C3	H24	1.097547
C4	C7	1.544650
C4	C8	1.511296
C4	H25	1.100611
C5	C12	1.525907
C5	C13	1.519942
C6	C9	1.532890
C6	H27	1.094150
C6	H26	1.090787
C7	C10	1.505232
C7	H29	1.094892
C7	H28	1.088837
C8	C14	1.399975
C8	C11	1.396199
C9	C10	1.504456
C9	H30	1.096022
C9	H31	1.090546
C10	C17	1.326585
C11	C15	1.389309
C12	H33	1.090509
C12	H34	1.089779
C12	H32	1.089532
C13	H36	1.090532
C13	H37	1.089598
C13	H35	1.089267
C14	C18	1.384426
C15	C16	1.384979
C15	H38	1.082731
C16	C19	1.505859
C16	C18	1.389086
C17	H39	1.083711
C17	H40	1.083450
C18	H41	1.082782
C19	C20	1.530188
C19	H42	1.093237
C19	H43	1.093069
C20	C21	1.524282
C20	H46	1.094917
C20	H45	1.093135
C21	C22	1.527509
C21	H47	1.095884
C21	H48	1.094523
C22	C23	1.524617
C22	H49	1.094583
C22	H50	1.093135
C23	H53	1.092504
C23	H52	1.090787
C23	H51	1.090727

Total SCF energy

	Value	Units
Total Energy	-962.77710348	Eh
Nuclear Repulsion	1987.70863815	Eh
Electronic Energy	-2950.48574162	Eh
One Electron Energy	-5260.05592156	Eh
Two Electron Energy	2309.57017993	Eh
Potential Energy	-1924.89677766	Eh
Kinetic Energy	962.11967418	Eh
Virial Ratio	2.00068331
DLPNO-CCSD(T) CCSD Energy	-966.878504	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-967.05601381
T1 diagnostic	0.009825838

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.67479	-12.47778	-0.80298
y	9.97106	-9.41665	0.55441
z	-0.65915	0.54264	-0.11651
μ [Debye]			2.49787

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-962.77710348	Eh
Nuclear Repulsion	1987.70863815	Eh
DLPNO-CCSD(T) CCSD Energy	-966.878504	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-967.05601381

Report data

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