delta8_THC_21

Title:	delta8_THC_21
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280600
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

53
delta8_THC_21
O	-0.378046	-1.647365	1.003684
O	-0.283910	1.353792	-2.690131
C	-2.342631	-0.306561	0.763796
C	-1.830902	0.347273	-0.522782
C	-1.814178	-1.732556	0.932340
C	-3.856825	-0.157029	0.846872
C	-2.074775	1.855669	-0.405356
C	-0.387453	-0.022879	-0.775690
C	-3.478398	2.178805	0.038912
C	0.260230	-0.964579	0.022060
C	-2.192067	-2.672751	-0.209259
C	-2.216495	-2.330310	2.270057
C	-4.276893	1.258682	0.569595
C	0.363597	0.523974	-1.821532
C	1.611511	-1.265216	-0.140475
C	-3.916503	3.598031	-0.168412
C	2.349523	-0.658084	-1.137388
C	1.705321	0.229709	-1.995070
C	3.823985	-0.927972	-1.291817
C	4.697604	0.258043	-0.858470
C	4.490293	0.710516	0.584875
C	4.879634	-0.323793	1.635488
C	4.678685	0.184782	3.056902
H	-1.912207	0.256348	1.601367
H	-2.438069	-0.012647	-1.362935
H	-4.210139	-0.443203	1.840441
H	-4.351440	-0.836032	0.142670
H	-1.885010	2.342894	-1.360668
H	-1.356452	2.289226	0.301040
H	-1.746719	-3.652355	-0.035870
H	-3.273410	-2.795655	-0.268836
H	-1.836290	-2.305802	-1.171437
H	-1.974396	-1.646853	3.084507
H	-3.284473	-2.543980	2.296399
H	-1.675981	-3.262609	2.432603
H	-5.291442	1.532134	0.843501
H	2.056273	-1.994348	0.524311
H	-3.892133	3.861624	-1.228828
H	-3.241472	4.289118	0.343616
H	-4.925659	3.768139	0.205497
H	2.251423	0.689357	-2.813423
H	4.089030	-1.817065	-0.717176
H	4.043877	-1.160152	-2.336864
H	4.496771	1.102212	-1.523992
H	5.747839	-0.009299	-1.010748
H	0.334086	1.644041	-3.360725
H	5.074610	1.620426	0.752920
H	3.442301	0.991689	0.729000
H	5.925661	-0.612380	1.489112
H	4.290484	-1.233932	1.497105
H	5.272963	1.082211	3.242213
H	3.631769	0.440135	3.233178
H	4.966958	-0.563554	3.796214

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	1.440424
O1	C10	1.355426
O2	C14	1.364671
O2	H46	0.957006
C3	C4	1.531224
C3	C5	1.530076
C3	C6	1.523826
C3	H24	1.097113
C4	C7	1.532489
C4	C8	1.511463
C4	H25	1.097293
C5	C11	1.526439
C5	C12	1.519426
C6	C13	1.502524
C6	H27	1.096170
C6	H26	1.092660
C7	C9	1.507298
C7	H29	1.096793
C7	H28	1.089045
C8	C14	1.398896
C8	C10	1.393807
C9	C16	1.499707
C9	C13	1.328851
C10	C15	1.393829
C11	H30	1.089964
C11	H31	1.089935
C11	H32	1.089502
C12	H33	1.090438
C12	H35	1.089843
C12	H34	1.089461
C13	H36	1.085868
C14	C18	1.384533
C15	C17	1.380980
C15	H37	1.082306
C16	H39	1.093362
C16	H38	1.092958
C16	H40	1.089560
C17	C19	1.506893
C17	C18	1.392405
C18	H41	1.085912
C19	C20	1.535458
C19	H43	1.092878
C19	H42	1.091305
C20	C21	1.526746
C20	H45	1.094374
C20	H44	1.093561
C21	C22	1.524851
C21	H48	1.094586
C21	H47	1.094350
C22	C23	1.522973
C22	H49	1.094934
C22	H50	1.092978
C23	H51	1.092193
C23	H52	1.091930
C23	H53	1.090729

Total SCF energy

	Value	Units
Total Energy	-962.78365712	Eh
Nuclear Repulsion	2033.93552532	Eh
Electronic Energy	-2996.71918244	Eh
One Electron Energy	-5353.33054734	Eh
Two Electron Energy	2356.61136490	Eh
Potential Energy	-1924.92640166	Eh
Kinetic Energy	962.14274454	Eh
Virial Ratio	2.00066613
DLPNO-CCSD(T) CCSD Energy	-966.88602512	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-967.06347785
T1 diagnostic	0.009763684

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.49144	-7.44419	0.04725
y	1.51374	-1.36307	0.15067
z	10.35737	-10.81250	-0.45513
μ [Debye]			1.22450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-962.78365712	Eh
Final Single Point Energy	-967.06347785
Nuclear Repulsion	2033.93552532	Eh
DLPNO-CCSD(T) CCSD Energy	-966.88602512	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-967.06347785

Report data

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