delta9_THC_85

Title:	delta9_THC_85
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280585
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2
Calculation type:	Geometry optimization Minimum
Method:

JOB |

Atomic coordinates [Å]

53
delta9_THC_85
O	-0.856970	1.866712	-0.830440
O	0.530806	-2.469802	0.744214
C	-2.665642	0.504047	-0.085497
C	-1.727979	-0.610693	0.384130
C	-2.006180	1.878090	0.036158
C	-4.009474	0.315650	0.606511
C	-0.319651	-0.376939	-0.113311
C	-4.647164	-1.005133	0.164963
C	-2.348070	-1.931505	-0.030926
C	-3.663033	-2.112079	-0.113175
C	0.022222	0.836519	-0.716690
C	-2.886271	2.978731	-0.532982
C	-1.561071	2.228349	1.452821
C	0.708566	-1.308995	0.051439
C	1.288639	1.058035	-1.239393
C	-4.261909	-3.418400	-0.541539
C	2.271114	0.084896	-1.134176
C	1.976145	-1.096204	-0.468514
C	3.656086	0.343596	-1.671497
C	4.436457	1.382790	-0.854304
C	4.632947	1.024329	0.616620
C	5.499219	-0.207258	0.858502
C	5.690948	-0.504936	2.339800
H	-2.816989	0.359380	-1.161758
H	-1.706956	-0.577797	1.484470
H	-4.691836	1.136109	0.381549
H	-3.861673	0.315650	1.690137
H	-5.226098	-0.845895	-0.752032
H	-5.373843	-1.344128	0.909076
H	-1.695460	-2.752326	-0.309158
H	-3.253523	2.705603	-1.522741
H	-3.737749	3.176909	0.117075
H	-2.306111	3.896488	-0.624966
H	-1.114694	3.222509	1.462108
H	-2.412550	2.228679	2.134557
H	-0.818878	1.524945	1.829343
H	1.488052	2.010965	-1.713145
H	-3.495143	-4.158559	-0.766136
H	-4.882814	-3.286747	-1.431455
H	-4.910697	-3.823203	0.239401
H	2.726528	-1.863235	-0.326148
H	4.209977	-0.596208	-1.708528
H	3.580656	0.696886	-2.702621
H	3.912883	2.340404	-0.916783
H	5.412267	1.535213	-1.325883
H	-0.337010	-2.489089	1.147011
H	5.087673	1.879266	1.126535
H	3.655668	0.875500	1.086808
H	6.473671	-0.062920	0.380578
H	5.050460	-1.079093	0.375549
H	6.162408	0.336224	2.852738
H	4.731080	-0.691480	2.825886
H	6.318286	-1.383502	2.495799

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	1.439377
O1	C11	1.359123
O2	C14	1.363455
O2	H46	0.956934
C3	C4	1.530492
C3	C5	1.528949
C3	C6	1.523238
C3	H24	1.096436
C4	C9	1.517013
C4	C7	1.511779
C4	H25	1.101032
C5	C13	1.525692
C5	C12	1.519833
C6	C8	1.531692
C6	H27	1.093659
C6	H26	1.090586
C7	C11	1.397649
C7	C14	1.397534
C8	C10	1.507051
C8	H28	1.096084
C8	H29	1.093931
C9	C10	1.329849
C9	H30	1.084924
C10	C16	1.499541
C11	C15	1.387840
C12	H31	1.090457
C12	H33	1.089644
C12	H32	1.089433
C13	H35	1.090771
C13	H34	1.089813
C13	H36	1.089677
C14	C18	1.386502
C15	C17	1.386841
C15	H37	1.082720
C16	H39	1.093072
C16	H40	1.093004
C16	H38	1.089132
C17	C19	1.507908
C17	C18	1.387483
C18	H41	1.082441
C19	C20	1.535157
C19	H43	1.092575
C19	H42	1.091512
C20	C21	1.526670
C20	H45	1.094452
C20	H44	1.093187
C21	C22	1.525038
C21	H48	1.094669
C21	H47	1.094398
C22	C23	1.523029
C22	H49	1.094898
C22	H50	1.093035
C23	H51	1.092213
C23	H52	1.091982
C23	H53	1.090764

Total SCF energy

	Value	Units
Total Energy	-968.85299760	Eh
Nuclear Repulsion	2024.43811227	Eh
Electronic Energy	-2993.29110987	Eh
One Electron Energy	-5336.51687693	Eh
Two Electron Energy	2343.22576706	Eh
Potential Energy	-1933.16220856	Eh
Kinetic Energy	964.30921096	Eh
Virial Ratio	2.00471196
Dispersion correction	-0.027174390	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.59955	-6.80025	-1.20070
y	3.57444	-3.40321	0.17123
z	7.35896	-6.95244	0.40652
μ [Debye]			3.25138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-968.8529976	Eh
Nuclear Repulsion	2024.43811227	Eh
Zero point vibrational energy	0.47284333	Eh
Dispersion correction	-0.027174390	Eh

Report data

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