delta8_THC_1

Title:	delta8_THC_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280609
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2
Calculation type:	Geometry optimization Minimum
Method:

JOB |

Atomic coordinates [Å]

53
delta8_THC_1
O	-0.743975	-1.968637	0.759653
O	-0.018905	1.576710	-2.334906
C	-2.534468	-0.391017	0.620019
C	-1.846190	0.405611	-0.491904
C	-2.168990	-1.876050	0.570989
C	-4.027233	-0.084665	0.619824
C	-1.945408	1.890862	-0.127519
C	-0.430939	-0.080558	-0.705697
C	-3.343830	2.294261	0.264210
C	0.046703	-1.211161	-0.039720
C	-2.534898	-2.560858	-0.743077
C	-2.748537	-2.640689	1.749233
C	-4.275890	1.396098	0.564948
C	0.457839	0.540977	-1.584947
C	1.366664	-1.633742	-0.159245
C	-3.616038	3.768985	0.278948
C	2.247019	-0.958576	-0.985745
C	1.774576	0.125029	-1.716136
C	3.689938	-1.385538	-1.075502
C	4.503790	-1.011088	0.168061
C	4.594389	0.489427	0.413938
C	5.409067	0.846539	1.651168
C	5.491324	2.347857	1.894099
H	-2.126687	-0.029575	1.572161
H	-2.409869	0.264128	-1.422629
H	-4.495123	-0.489061	1.520676
H	-4.522835	-0.576526	-0.225176
H	-1.620917	2.506387	-0.965293
H	-1.254290	2.113700	0.694394
H	-3.612828	-2.541636	-0.903334
H	-2.054037	-2.083517	-1.596317
H	-2.213417	-3.601891	-0.712890
H	-3.830626	-2.731881	1.660926
H	-2.321389	-3.642812	1.781933
H	-2.513351	-2.136768	2.687242
H	-5.278556	1.734843	0.807980
H	1.675346	-2.511134	0.395100
H	-3.465974	4.202150	-0.713233
H	-2.926060	4.282037	0.954362
H	-4.633583	3.989126	0.600380
H	2.436335	0.650599	-2.397517
H	3.736045	-2.467593	-1.218443
H	4.149279	-0.932907	-1.958172
H	5.511670	-1.424714	0.065854
H	4.059668	-1.494261	1.043786
H	0.682916	1.898921	-2.900090
H	5.036418	0.974804	-0.464222
H	3.586439	0.903678	0.513709
H	6.418238	0.434172	1.553241
H	4.965629	0.357967	2.524206
H	4.496730	2.777605	2.030319
H	6.077936	2.579761	2.783953
H	5.956564	2.857905	1.047740

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	1.440428
O1	C10	1.355706
O2	C14	1.364722
O2	H46	0.956977
C3	C4	1.531246
C3	C5	1.530131
C3	C6	1.523876
C3	H24	1.097041
C4	C7	1.532511
C4	C8	1.511623
C4	H25	1.097270
C5	C11	1.526309
C5	C12	1.519476
C6	C13	1.502498
C6	H27	1.096163
C6	H26	1.092699
C7	C9	1.507238
C7	H29	1.096741
C7	H28	1.089050
C8	C10	1.396399
C8	C14	1.396178
C9	C16	1.499708
C9	C13	1.328863
C10	C15	1.391100
C11	H32	1.089959
C11	H30	1.089947
C11	H31	1.089541
C12	H35	1.090463
C12	H34	1.089851
C12	H33	1.089509
C13	H36	1.085888
C14	C18	1.387090
C15	C17	1.383465
C15	H37	1.082774
C16	H39	1.093378
C16	H38	1.092966
C16	H40	1.089577
C17	C19	1.507438
C17	C18	1.389559
C18	H41	1.085555
C19	C20	1.532650
C19	H43	1.093149
C19	H42	1.092429
C20	C21	1.523223
C20	H45	1.094347
C20	H44	1.094237
C21	C22	1.523800
C21	H47	1.096424
C21	H48	1.094313
C22	C23	1.523068
C22	H49	1.094560
C22	H50	1.094320
C23	H53	1.092209
C23	H51	1.091997
C23	H52	1.090749

Total SCF energy

	Value	Units
Total Energy	-968.85943093	Eh
Nuclear Repulsion	2020.16477253	Eh
Electronic Energy	-2989.02420347	Eh
One Electron Energy	-5328.44679441	Eh
Two Electron Energy	2339.42259095	Eh
Potential Energy	-1933.18355295	Eh
Kinetic Energy	964.32412202	Eh
Virial Ratio	2.00470310
Dispersion correction	-0.026508102	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.02799	-8.97701	0.05097
y	5.23508	-5.05068	0.18439
z	8.40786	-8.76520	-0.35735
μ [Debye]			1.03027

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-968.85943093	Eh
Nuclear Repulsion	2020.16477253	Eh
Zero point vibrational energy	0.47255068	Eh
Dispersion correction	-0.026508102	Eh

Report data

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