Delta8_THC_Ag_Iso1_26

Title:	Delta8_THC_Ag_Iso1_26
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280933
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_Iso1_26
O	-0.480507	-1.643066	-1.244529
O	-1.492900	2.907323	-0.546625
C	-2.705996	-1.249854	-0.426228
C	-2.516405	0.269659	-0.448337
C	-1.888298	-1.951601	-1.509722
C	-4.194155	-1.578391	-0.433970
C	-3.055233	0.831043	0.872700
C	-1.069289	0.617545	-0.705518
C	-4.427644	0.299819	1.203340
C	-0.142301	-0.378835	-1.011619
C	-2.197748	-1.496135	-2.929436
C	-1.956715	-3.462323	-1.395331
C	-4.934055	-0.761984	0.586713
C	-0.587250	1.930621	-0.704677
C	1.247726	-0.094022	-1.125185
C	-5.179532	1.058478	2.254930
C	1.699726	1.250043	-1.077128
C	0.767930	2.243645	-0.868751
C	3.156978	1.564454	-1.330360
C	3.761754	2.660117	-0.444538
C	3.740115	2.451627	1.074591
C	4.789815	1.505647	1.670123
C	4.429703	0.023731	1.707189
H	-2.299578	-1.611546	0.527339
H	-3.125623	0.691475	-1.255548
H	-4.345238	-2.637962	-0.217885
H	-4.623133	-1.407669	-1.427374
H	-3.101571	1.918202	0.831085
H	-2.361699	0.588569	1.688288
H	-3.225291	-1.743471	-3.191839
H	-2.067126	-0.421669	-3.056160
H	-1.539129	-2.005294	-3.632104
H	-2.941107	-3.822311	-1.689557
H	-1.219049	-3.920195	-2.053325
H	-1.760107	-3.786056	-0.373012
H	-5.939841	-1.086426	0.831210
H	1.867016	-0.851645	-1.598080
H	-4.609608	1.099280	3.186878
H	-6.144347	0.601519	2.468026
H	-5.350592	2.091487	1.942782
H	1.070397	3.283636	-0.844966
H	3.741540	0.644343	-1.261515
H	3.247430	1.884746	-2.371796
H	3.252007	3.600595	-0.663265
H	4.794595	2.816325	-0.763774
H	-1.077881	3.770216	-0.598082
H	3.894505	3.431832	1.527981
H	2.734643	2.151231	1.403607
H	4.995987	1.819436	2.694312
H	5.731223	1.618774	1.127274
H	3.525017	-0.126838	2.342665
H	4.316260	-0.401855	0.703241
H	5.191757	-0.577962	2.201611
Ag	1.951448	-0.508139	0.975190

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	1.465400
O1	C10	1.329252
O2	C14	1.341316
O2	H46	0.958892
C3	C4	1.531455
C3	C5	1.528083
C3	C6	1.524012
C3	H24	1.097856
C4	C7	1.533175
C4	C8	1.510401
C4	H25	1.095749
C5	C11	1.522759
C5	C12	1.516591
C6	C13	1.501921
C6	H27	1.095454
C6	H26	1.091883
C7	C9	1.508321
C7	H29	1.097710
C7	H28	1.088942
C8	C14	1.398760
C8	C10	1.394911
C9	C16	1.498913
C9	C13	1.328197
C10	C15	1.423443
C11	H31	1.089770
C11	H32	1.089387
C11	H30	1.088979
C12	H35	1.090227
C12	H34	1.089382
C12	H33	1.088663
C13	H36	1.084734
C14	C18	1.400506
C15	Ag54	2.253507
C15	C17	1.418846
C15	H37	1.086804
C16	H38	1.093163
C16	H40	1.092614
C16	H39	1.088618
C17	C19	1.512139
C17	C18	1.378009
C18	H41	1.083344
C19	C20	1.533268
C19	H43	1.093324
C19	H42	1.092271
C20	C21	1.533522
C20	H45	1.092279
C20	H44	1.091871
C21	C22	1.533430
C21	H48	1.099756
C21	H47	1.090963
C22	C23	1.525493
C22	H50	1.092580
C22	H49	1.090841
C23	H51	1.115777
C23	H52	1.096314
C23	H53	1.089593

Total SCF energy

	Value	Units
Total Energy	-1115.66096767	Eh
Nuclear Repulsion	2463.22806171	Eh
Electronic Energy	-3578.88902938	Eh
One Electron Energy	-6451.84590645	Eh
Two Electron Energy	2872.95687707	Eh
Potential Energy	-2136.30324451	Eh
Kinetic Energy	1020.64227684	Eh
Virial Ratio	2.09309696
Dispersion correction	-0.031297402	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-132.34999	134.51937	2.16939
y	44.40702	-43.79357	0.61344
z	-64.45120	64.87467	0.42347
μ [Debye]			5.83058

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.66096767	Eh
Final Single Point Energy	-1115.70995738
Nuclear Repulsion	2463.22806171	Eh
Zero point vibrational energy	0.47370335	Eh
Dispersion correction	-0.031297402	Eh


Total enthalpy	-1115.21053907	Eh
Final Gibbs free energy	-1115.28683654	Eh

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