exo_THC_Ag_Iso2_29

Title:	exo_THC_Ag_Iso2_29
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280816
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2Ag
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

54
exo_THC_Ag_Iso2_29
O	-0.819083	1.316327	-2.614980
O	1.025064	-1.407854	0.818663
C	-2.428748	0.285561	-1.174275
C	-1.306550	-0.455696	-0.449724
C	-1.939782	1.622053	-1.748233
C	-3.623373	0.328641	-0.219675
C	-1.729103	-1.940403	-0.368050
C	0.056643	-0.196959	-0.988866
C	-4.000240	-1.071854	0.307774
C	-2.845104	-1.979320	0.634802
C	0.233357	0.664238	-2.069924
C	-1.495026	2.625293	-0.688950
C	-2.971706	2.238650	-2.674371
C	1.195936	-0.694388	-0.372548
C	1.494757	0.882490	-2.605332
C	2.614224	0.301522	-2.027116
C	-2.797944	-2.767966	1.737427
C	2.459583	-0.474304	-0.878270
C	3.986366	0.579143	-2.583704
C	4.469665	2.008473	-2.296371
C	4.546342	2.375519	-0.816648
C	5.568407	1.577223	-0.014176
C	5.615298	1.992485	1.450237
H	-2.702946	-0.310014	-2.051209
H	-1.309233	-0.049983	0.583607
H	-4.500944	0.760164	-0.699998
H	-3.380908	0.973928	0.629268
H	-0.910628	-2.603602	-0.091844
H	-2.084396	-2.256930	-1.350483
H	-4.546935	-1.603338	-0.480398
H	-4.682308	-0.993966	1.153866
H	-0.729529	2.220641	-0.025829
H	-2.341960	2.946387	-0.083046
H	-1.078977	3.505811	-1.176371
H	-2.549235	3.112250	-3.168396
H	-3.853385	2.556472	-2.118656
H	-3.275358	1.526939	-3.441861
H	1.587311	1.535563	-3.463461
H	-2.094105	-3.597416	1.784813
H	-3.608756	-2.772051	2.455273
H	3.331108	-0.888118	-0.382498
H	4.695560	-0.144991	-2.179948
H	3.969363	0.424161	-3.664092
H	3.804916	2.712387	-2.803438
H	5.453484	2.133725	-2.755833
H	4.790589	3.438169	-0.735914
H	3.557040	2.262173	-0.359039
H	6.557222	1.701754	-0.465010
H	5.345794	0.507677	-0.076755
H	4.644327	1.847301	1.930511
H	6.353545	1.416253	2.008479
H	5.874008	3.047865	1.551555
H	1.886825	-1.708280	1.114449
Ag	-0.913335	-1.432075	2.346323

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	1.449374
O1	C11	1.352751
O2	C14	1.399005
O2	H53	0.959363
C3	C5	1.534512
C3	C6	1.529786
C3	C4	1.527666
C3	H24	1.094946
C4	C7	1.545826
C4	C8	1.488595
C4	H25	1.110128
C5	C12	1.525247
C5	C13	1.517495
C6	C9	1.543249
C6	H27	1.093567
C6	H26	1.089520
C7	C10	1.500895
C7	H29	1.091603
C7	H28	1.089047
C8	C11	1.393404
C8	C14	1.387542
C9	C10	1.504919
C9	H30	1.096616
C9	H31	1.089566
C10	C17	1.356454
C11	C15	1.387597
C12	H32	1.090623
C12	H33	1.089733
C12	H34	1.089031
C13	H37	1.089852
C13	H36	1.089581
C13	H35	1.088907
C14	C18	1.378766
C15	C16	1.387467
C15	H38	1.082338
C16	C19	1.506532
C16	C18	1.394872
C17	Ag54	2.388956
C17	H39	1.088863
C17	H40	1.082929
C18	H41	1.084706
C19	C20	1.535943
C19	H43	1.091580
C19	H42	1.091029
C20	C21	1.526493
C20	H45	1.093020
C20	H44	1.092933
C21	C22	1.525075
C21	H47	1.095889
C21	H46	1.093343
C22	C23	1.522874
C22	H49	1.094258
C22	H48	1.093853
C23	H50	1.092944
C23	H52	1.091340
C23	H51	1.090269

Total SCF energy

	Value	Units
Total Energy	-1115.66285287	Eh
Nuclear Repulsion	2430.49185286	Eh
Electronic Energy	-3546.15470573	Eh
One Electron Energy	-6386.47447600	Eh
Two Electron Energy	2840.31977027	Eh
Potential Energy	-2136.25088190	Eh
Kinetic Energy	1020.58802904	Eh
Virial Ratio	2.09315691
Dispersion correction	-0.031176510	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	78.04413	-79.67618	-1.63205
y	111.26478	-112.69457	-1.42979
z	-172.69279	174.59847	1.90569
μ [Debye]			7.34026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.66285287	Eh
Nuclear Repulsion	2430.49185286	Eh
Zero point vibrational energy	0.47459691	Eh
Dispersion correction	-0.031176510	Eh

Report data

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