Delta9_THC_Ag_Iso1_120

Title:	Delta9_THC_Ag_Iso1_120
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280882
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2Ag
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

54
Delta9_THC_Ag_Iso1_120
O	-0.577825	1.217769	1.638426
O	-1.625753	-2.994084	-0.332944
C	-2.502686	1.105600	0.084873
C	-2.623030	-0.269679	0.758415
C	-1.600700	2.014435	0.941375
C	-3.870731	1.686289	-0.247711
C	-1.229497	-0.857929	0.704762
C	-4.607813	0.747609	-1.196168
C	-3.755712	-1.097921	0.215521
C	-4.648716	-0.665339	-0.673863
C	-0.242464	0.009445	1.175539
C	-2.336470	2.734147	2.056173
C	-0.830247	2.994501	0.070530
C	-0.812216	-2.108481	0.248683
C	1.119786	-0.367379	1.261327
C	-5.768855	-1.527642	-1.165811
C	1.487735	-1.698339	0.904509
C	0.526424	-2.523971	0.378813
C	2.908245	-2.171836	1.095518
C	3.928819	-1.450294	0.204422
C	3.714543	-1.691190	-1.296676
C	4.061409	-0.500155	-2.189368
C	5.505361	-0.034025	-2.087437
H	-1.991124	0.939125	-0.871235
H	-2.831486	-0.104845	1.824371
H	-4.460018	1.805200	0.664174
H	-3.774197	2.675688	-0.698982
H	-5.631442	1.096779	-1.345112
H	-4.144804	0.757964	-2.188781
H	-3.908694	-2.074624	0.669625
H	-2.924678	2.041455	2.657558
H	-3.002314	3.495024	1.651914
H	-1.616138	3.222084	2.711034
H	-1.509145	3.620183	-0.508899
H	-0.202020	2.454354	-0.650076
H	-0.195102	3.639008	0.676515
H	1.763114	0.230875	1.901151
H	-5.757866	-1.581631	-2.256836
H	-5.712020	-2.540631	-0.770359
H	-6.732712	-1.100020	-0.881996
H	0.768916	-3.528365	0.057517
H	2.950759	-3.244459	0.901406
H	3.187739	-2.031181	2.141896
H	3.892212	-0.375182	0.429620
H	4.932986	-1.758665	0.496741
H	-2.502239	-2.614064	-0.466151
H	2.676479	-1.984131	-1.485604
H	4.316475	-2.544770	-1.616012
H	3.813047	-0.735131	-3.225695
H	3.406903	0.381767	-1.948138
H	5.702768	0.803720	-2.754595
H	6.175691	-0.848130	-2.367414
H	5.764130	0.274154	-1.073959
Ag	1.769524	0.624253	-0.676445

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	C5	1.472016
O1	C11	1.336704
O2	C14	1.335824
O2	H46	0.964566
C3	C5	1.540505
C3	C4	1.536077
C3	C6	1.522944
C3	H24	1.097065
C4	C7	1.513556
C4	C9	1.504555
C4	H25	1.098584
C5	C13	1.520690
C5	C12	1.517273
C6	C8	1.524461
C6	H26	1.092215
C6	H27	1.091730
C7	C11	1.395780
C7	C14	1.394995
C8	C10	1.506950
C8	H29	1.095338
C8	H28	1.091751
C9	C10	1.332512
C9	H30	1.087917
C10	C16	1.496760
C11	C15	1.416009
C12	H31	1.089713
C12	H33	1.088946
C12	H32	1.088902
C13	H35	1.098044
C13	H34	1.090008
C13	H36	1.089044
C14	C18	1.407666
C15	Ag54	2.271663
C15	C17	1.426240
C15	H37	1.086809
C16	H38	1.092415
C16	H40	1.091985
C16	H39	1.088926
C17	C19	1.509481
C17	C18	1.371912
C18	H41	1.082054
C19	C20	1.535007
C19	H43	1.092157
C19	H42	1.090874
C20	C21	1.535331
C20	H44	1.099054
C20	H45	1.090364
C21	C22	1.528326
C21	H47	1.095027
C21	H48	1.092198
C22	C23	1.520745
C22	H50	1.124436
C22	H49	1.091270
C23	H52	1.091099
C23	H53	1.090446
C23	H51	1.088984

Total SCF energy

	Value	Units
Total Energy	-1115.66382719	Eh
Nuclear Repulsion	2482.04072641	Eh
Electronic Energy	-3597.70455360	Eh
One Electron Energy	-6488.35786954	Eh
Two Electron Energy	2890.65331594	Eh
Potential Energy	-2136.19209284	Eh
Kinetic Energy	1020.52826565	Eh
Virial Ratio	2.09322188
Dispersion correction	-0.031587557	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-122.96378	123.59051	0.62673
y	-43.40838	44.07345	0.66507
z	32.73142	-33.56505	-0.83363
μ [Debye]			3.14409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.66382719	Eh
Final Single Point Energy	-1115.70270081
Nuclear Repulsion	2482.04072641	Eh
Zero point vibrational energy	0.4733122	Eh
Dispersion correction	-0.031587557	Eh


Total enthalpy	-1115.20372308	Eh
Final Gibbs free energy	-1115.28019075	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License