Delta9_THC_Ag_Iso1_7

Title:	Delta9_THC_Ag_Iso1_7
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280864
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_7
O	-0.688148	1.285844	-1.084498
O	-1.151581	-2.563964	1.718008
C	-2.885194	1.072670	-0.148170
C	-2.465138	-0.127759	0.706428
C	-1.727529	2.039070	-0.386517
C	-4.147056	1.665607	0.467920
C	-1.114076	-0.647875	0.273098
C	-5.292413	0.650372	0.405329
C	-3.590149	-1.145504	0.643191
C	-4.866779	-0.788860	0.525833
C	-0.332397	0.089705	-0.611288
C	-1.116646	2.614981	0.884356
C	-2.091486	3.142406	-1.362072
C	-0.568907	-1.851262	0.745748
C	0.915116	-0.405443	-1.090591
C	-5.969387	-1.800095	0.451721
C	1.354157	-1.699627	-0.699936
C	0.622709	-2.383557	0.245927
C	2.568346	-2.322277	-1.346659
C	3.710529	-2.735937	-0.405900
C	4.375127	-1.573169	0.341921
C	3.875960	-1.362959	1.775668
C	4.203722	0.014215	2.343505
H	-3.142452	0.683137	-1.139641
H	-2.369066	0.220197	1.745363
H	-3.947526	1.941364	1.506905
H	-4.448648	2.577210	-0.047488
H	-6.037035	0.872360	1.173691
H	-5.823844	0.750322	-0.546898
H	-3.355180	-2.204855	0.640509
H	-1.855949	3.200600	1.429762
H	-0.288442	3.278621	0.632461
H	-0.751530	1.836787	1.556980
H	-1.194814	3.683283	-1.662672
H	-2.776452	3.853169	-0.903100
H	-2.560557	2.730431	-2.255129
H	1.312625	0.053948	-1.991572
H	-6.531303	-1.689681	-0.478330
H	-5.590708	-2.819441	0.505156
H	-6.679352	-1.654802	1.268802
H	0.936669	-3.352105	0.611652
H	2.963126	-1.636428	-2.099893
H	2.230190	-3.207904	-1.889240
H	3.355145	-3.479713	0.311449
H	4.454247	-3.246170	-1.017939
H	-1.983382	-2.173116	1.996407
H	4.242668	-0.650039	-0.249034
H	5.456913	-1.714301	0.368389
H	2.799174	-1.548590	1.838299
H	4.331326	-2.117778	2.419830
H	5.272820	0.225700	2.307120
H	3.862272	0.130053	3.370617
H	3.747595	0.866112	1.778563
Ag	2.275115	0.670871	0.352596

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	1.461109
O1	C11	1.334629
O2	C14	1.338933
O2	H46	0.960292
C3	C4	1.532258
C3	C5	1.526737
C3	C6	1.524282
C3	H24	1.095871
C4	C9	1.518372
C4	C7	1.511180
C4	H25	1.099859
C5	C12	1.523145
C5	C13	1.517077
C6	C8	1.531817
C6	H26	1.093318
C6	H27	1.089781
C7	C14	1.403121
C7	C11	1.391828
C8	C10	1.505681
C8	H29	1.095055
C8	H28	1.092758
C9	C10	1.330696
C9	H30	1.085100
C10	C16	1.497943
C11	C15	1.425199
C12	H33	1.091475
C12	H32	1.090775
C12	H31	1.089489
C13	H36	1.089634
C13	H34	1.089463
C13	H35	1.088585
C14	C18	1.397536
C15	Ag54	2.256289
C15	C17	1.421366
C15	H37	1.086656
C16	H38	1.092216
C16	H40	1.092145
C16	H39	1.088724
C17	C19	1.510033
C17	C18	1.377473
C18	H41	1.081855
C19	C20	1.536465
C19	H42	1.092521
C19	H43	1.092281
C20	C21	1.533935
C20	H44	1.092744
C20	H45	1.089975
C21	C22	1.532640
C21	H47	1.104057
C21	H48	1.091274
C22	C23	1.525279
C22	H49	1.094463
C22	H50	1.091813
C23	H53	1.119348
C23	H51	1.090422
C23	H52	1.088561

Total SCF energy

	Value	Units
Total Energy	-1115.65909778	Eh
Nuclear Repulsion	2498.75716676	Eh
Electronic Energy	-3614.41626454	Eh
One Electron Energy	-6522.02184079	Eh
Two Electron Energy	2907.60557624	Eh
Potential Energy	-2136.27531498	Eh
Kinetic Energy	1020.61621720	Eh
Virial Ratio	2.09312304
Dispersion correction	-0.031634157	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-161.09655	162.17201	1.07546
y	-52.43758	52.93783	0.50025
z	-3.39652	3.93762	0.54110
μ [Debye]			3.31377

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.65909778	Eh
Final Single Point Energy	-1115.70638435
Nuclear Repulsion	2498.75716676	Eh
Zero point vibrational energy	0.47348292	Eh
Dispersion correction	-0.031634157	Eh


Total enthalpy	-1115.20714014	Eh
Final Gibbs free energy	-1115.28343579	Eh

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