delta9_THC_20

Title:	delta9_THC_20
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280591
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

53
delta9_THC_20
O	-0.886769	2.065453	-0.689346
O	0.282153	-1.600906	2.120993
C	-2.578522	0.395668	-0.479641
C	-1.789351	-0.385060	0.573037
C	-2.288494	1.894383	-0.400578
C	-4.039168	-0.029556	-0.403075
C	-0.357928	0.104818	0.620276
C	-4.166065	-1.498227	-0.807570
C	-1.963935	-1.862267	0.293895
C	-3.033274	-2.363034	-0.316873
C	0.007054	1.284243	-0.034248
C	-2.986447	2.669410	-1.506149
C	-2.592342	2.513465	0.960031
C	0.643156	-0.526967	1.360408
C	1.322371	1.738126	-0.051480
C	-3.180478	-3.832585	-0.580989
C	2.312063	1.050396	0.627395
C	1.956081	-0.079573	1.353554
C	3.745447	1.512261	0.564619
C	4.401901	1.235555	-0.795337
C	4.416512	-0.233415	-1.210731
C	5.263691	-1.135319	-0.319498
C	5.258950	-2.586118	-0.783072
H	-2.194655	0.087357	-1.460038
H	-2.235276	-0.186956	1.557462
H	-4.668895	0.581259	-1.051344
H	-4.405685	0.107605	0.618453
H	-4.207328	-1.578728	-1.900397
H	-5.115136	-1.908870	-0.450124
H	-1.186092	-2.532651	0.632216
H	-4.058109	2.736659	-1.322639
H	-2.583577	3.681009	-1.550565
H	-2.823553	2.192813	-2.473350
H	-2.379551	3.582159	0.934879
H	-3.644039	2.378637	1.216094
H	-1.987850	2.068709	1.749885
H	1.541080	2.650155	-0.592476
H	-4.068702	-4.232401	-0.084390
H	-2.313443	-4.391401	-0.231102
H	-3.303031	-4.025571	-1.650413
H	2.704507	-0.614280	1.930050
H	3.787428	2.586289	0.759647
H	4.317553	1.032685	1.361387
H	5.426469	1.619684	-0.773191
H	3.873229	1.812088	-1.558804
H	1.053249	-1.924232	2.586531
H	3.389976	-0.612490	-1.236001
H	4.790076	-0.302980	-2.236851
H	4.899841	-1.088589	0.710546
H	6.290974	-0.757584	-0.294797
H	5.643917	-2.675248	-1.801125
H	5.873396	-3.217105	-0.139431
H	4.245183	-2.992303	-0.779266

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	1.441348
O1	C11	1.355862
O2	C14	1.364609
O2	H46	0.957003
C3	C4	1.529856
C3	C5	1.528566
C3	C6	1.523209
C3	H24	1.097082
C4	C7	1.513666
C4	C9	1.513453
C4	H25	1.098721
C5	C13	1.525399
C5	C12	1.519899
C6	C8	1.528631
C6	H27	1.093923
C6	H26	1.090827
C7	C11	1.397375
C7	C14	1.396108
C8	C10	1.507279
C8	H28	1.096565
C8	H29	1.094135
C9	C10	1.329395
C9	H30	1.081164
C10	C16	1.500335
C11	C15	1.391534
C12	H33	1.090485
C12	H32	1.089775
C12	H31	1.089338
C13	H35	1.090786
C13	H34	1.089963
C13	H36	1.089536
C14	C18	1.387076
C15	C17	1.383233
C15	H37	1.082731
C16	H40	1.093586
C16	H38	1.093346
C16	H39	1.089241
C17	C19	1.507266
C17	C18	1.389554
C18	H41	1.085542
C19	C20	1.535245
C19	H42	1.092398
C19	H43	1.091851
C20	C21	1.526643
C20	H44	1.094434
C20	H45	1.093054
C21	C22	1.524939
C21	H47	1.094583
C21	H48	1.094217
C22	C23	1.523070
C22	H50	1.094808
C22	H49	1.093417
C23	H53	1.092119
C23	H51	1.092051
C23	H52	1.090854

Total SCF energy

	Value	Units
Total Energy	-968.85423547	Eh
Nuclear Repulsion	2028.03379451	Eh
Electronic Energy	-2996.88802998	Eh
One Electron Energy	-5344.16688856	Eh
Two Electron Energy	2347.27885857	Eh
Potential Energy	-1933.17201966	Eh
Kinetic Energy	964.31778419	Eh
Virial Ratio	2.00470431
Dispersion correction	-0.027006876	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.12821	-6.27462	-0.14641
y	-5.53803	5.39071	-0.14733
z	-6.97696	7.21884	0.24187
μ [Debye]			0.81036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-968.85423547	Eh
Final Single Point Energy	-968.88332752
Nuclear Repulsion	2028.03379451	Eh
Zero point vibrational energy	0.47274994	Eh
Dispersion correction	-0.027006876	Eh


Total enthalpy	-968.38657067	Eh
Final Gibbs free energy	-968.45911531	Eh

Report data

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