Delta8_THC_Ag_Iso3_1

Title:	Delta8_THC_Ag_Iso3_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280914
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
Delta8_THC_Ag_Iso3_1
O	-0.544736	2.187791	-0.017077
O	-0.330461	-1.853025	2.435410
C	-2.496398	0.797267	-0.219649
C	-1.917614	-0.273768	0.708474
C	-2.001257	2.200794	0.133254
C	-4.011726	0.644870	-0.285932
C	-2.163219	-1.641895	0.066706
C	-0.460047	-0.001737	0.996916
C	-3.585826	-1.821548	-0.398006
C	0.141949	1.215684	0.579246
C	-2.315779	2.638718	1.557396
C	-2.459974	3.240372	-0.871002
C	-4.407163	-0.784730	-0.521140
C	0.312498	-0.814236	1.868950
C	1.516050	1.443189	0.786321
C	-4.003260	-3.230897	-0.689815
C	2.272395	0.558382	1.536327
C	1.646489	-0.542504	2.126079
C	3.764899	0.727926	1.635828
C	4.529938	-0.441976	0.985914
C	4.016972	-0.882014	-0.384096
C	4.074700	0.165856	-1.489281
C	3.282226	-0.236564	-2.722684
H	-2.109786	0.596821	-1.229683
H	-2.463516	-0.258538	1.657798
H	-4.414414	1.260803	-1.092093
H	-4.477884	1.010197	0.635338
H	-1.902678	-2.442191	0.758279
H	-1.485862	-1.763283	-0.802032
H	-1.921677	1.946690	2.301833
H	-1.881777	3.620026	1.743986
H	-3.392286	2.713256	1.704251
H	-3.528979	3.421496	-0.772543
H	-1.939840	4.180951	-0.695285
H	-2.253867	2.916247	-1.891315
H	-5.435016	-0.959970	-0.819857
H	1.943547	2.355488	0.391636
H	-3.924910	-3.854485	0.203778
H	-3.356701	-3.680018	-1.448448
H	-5.028909	-3.278773	-1.050859
H	2.211043	-1.209164	2.768243
H	4.046832	1.671805	1.168872
H	4.064693	0.800616	2.682851
H	4.499543	-1.305591	1.653465
H	5.582759	-0.162976	0.906511
H	0.247981	-2.317515	3.043140
H	4.565269	-1.771902	-0.701346
H	2.973834	-1.236908	-0.262494
H	5.116872	0.320677	-1.777143
H	3.715397	1.131288	-1.126689
H	3.385606	0.477760	-3.538171
H	3.559930	-1.224328	-3.091001
H	2.182790	-0.265662	-2.526495
Ag	0.864054	-0.668739	-0.967907

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	1.464316
O1	C10	1.331214
O2	C14	1.346609
O2	H46	0.959000
C3	C4	1.530856
C3	C5	1.529573
C3	C6	1.524414
C3	H24	1.099916
C4	C7	1.531000
C4	C8	1.510530
C4	H25	1.095197
C5	C11	1.522788
C5	C12	1.516468
C6	C13	1.501815
C6	H27	1.095219
C6	H26	1.091525
C7	C9	1.507330
C7	H29	1.108266
C7	H28	1.089325
C8	C10	1.420902
C8	C14	1.420360
C9	C16	1.498555
C9	C13	1.328438
C10	C15	1.408117
C11	H30	1.090140
C11	H31	1.089100
C11	H32	1.089032
C12	H35	1.090218
C12	H34	1.089084
C12	H33	1.088702
C13	H36	1.084630
C14	C18	1.385455
C15	C17	1.384720
C15	H37	1.082044
C16	H39	1.093285
C16	H38	1.092478
C16	H40	1.088394
C17	C19	1.505395
C17	C18	1.396967
C18	H41	1.084219
C19	C20	1.541539
C19	H43	1.091521
C19	H42	1.090157
C20	C21	1.527644
C20	H45	1.092052
C20	H44	1.091961
C21	C22	1.524073
C21	H48	1.108546
C21	H47	1.092327
C22	C23	1.520276
C22	H49	1.092226
C22	H50	1.092076
C23	H53	1.117182
C23	H52	1.090163
C23	H51	1.089020

Total SCF energy

	Value	Units
Total Energy	-1115.66851056	Eh
Nuclear Repulsion	2548.07951097	Eh
Electronic Energy	-3663.74802152	Eh
One Electron Energy	-6620.24593452	Eh
Two Electron Energy	2956.49791300	Eh
Potential Energy	-2136.24321814	Eh
Kinetic Energy	1020.57470758	Eh
Virial Ratio	2.09317672
Dispersion correction	-0.033185541	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-55.93579	57.23408	1.29828
y	44.07006	-44.54252	-0.47247
z	62.52787	-62.57456	-0.04669
μ [Debye]			3.51370

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.66851056	Eh
Final Single Point Energy	-1115.70948449
Nuclear Repulsion	2548.07951097	Eh
Zero point vibrational energy	0.47243133	Eh
Dispersion correction	-0.033185541	Eh


Total enthalpy	-1115.21107356	Eh
Final Gibbs free energy	-1115.28775837	Eh

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