CBC_Ag_Iso3_14

Title:	CBC_Ag_Iso3_14
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280753
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
CBC_Ag_Iso3_14
O	1.844174	1.050264	-1.435566
O	3.158579	-1.516863	2.295781
C	2.450265	2.286002	-0.958052
C	1.332700	3.278404	-0.586956
C	3.376340	2.038005	0.199506
C	1.754834	-0.041644	-0.670392
C	3.225471	2.817551	-2.156695
C	0.455727	2.959680	0.635114
C	2.517160	-0.193497	0.490124
C	0.806293	-2.273680	-0.391498
C	3.408103	0.894969	0.872058
C	-0.072152	-3.391278	-0.891285
C	0.877848	-1.057739	-1.111096
C	-1.558456	-3.032152	-1.006114
C	2.411275	-1.396132	1.186911
C	1.559677	-2.419316	0.755953
C	-2.217108	-2.678828	0.323442
C	-0.917568	2.406637	0.328498
C	-3.662945	-2.200092	0.202087
C	-1.794398	1.869488	1.230327
C	-4.619572	-3.254759	-0.340240
C	-3.262940	1.753010	0.905786
C	-1.438508	1.661457	2.678678
H	1.831394	4.233222	-0.412674
H	0.710514	3.423001	-1.473772
H	4.033211	2.857954	0.463024
H	3.692144	3.772455	-1.916595
H	4.005271	2.113313	-2.441614
H	2.556622	2.960573	-3.005027
H	0.280274	3.895537	1.174659
H	1.000203	2.329010	1.340485
H	4.089977	0.743463	1.696763
H	0.292218	-3.700718	-1.873736
H	0.042071	-4.253605	-0.232358
H	0.465298	-0.978421	-2.111407
H	-2.075088	-3.883773	-1.450362
H	-1.686106	-2.207016	-1.716400
H	1.504541	-3.340940	1.323559
H	-2.170275	-3.544146	0.992001
H	-1.628183	-1.901916	0.845098
H	-1.329301	2.693719	-0.637786
H	-3.697766	-1.312950	-0.441958
H	-4.007621	-1.877474	1.187962
H	-4.586892	-4.160576	0.268050
H	-5.645966	-2.889593	-0.333344
H	-4.380977	-3.532845	-1.367109
H	3.063367	-2.390054	2.679726
H	-3.680996	0.802322	1.238138
H	-3.802595	2.537011	1.442837
H	-3.465165	1.876920	-0.157441
H	-0.368212	1.564577	2.850464
H	-1.787925	2.522918	3.254310
H	-1.941275	0.785057	3.087793
Ag	-0.767145	0.120140	0.008482

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	C3	1.456851
O1	C6	1.336314
O2	C15	1.342621
O2	H47	0.958614
C3	C4	1.539976
C3	C7	1.523231
C3	C5	1.503016
C4	C8	1.537570
C4	H25	1.092916
C4	H24	1.091214
C5	C11	1.326600
C5	H26	1.083161
C6	C13	1.412718
C6	C9	1.396781
C7	H29	1.089716
C7	H27	1.089621
C7	H28	1.088677
C8	C18	1.511889
C8	H30	1.094404
C8	H31	1.091672
C9	C11	1.457536
C9	C15	1.393935
C10	C12	1.506811
C10	C13	1.414728
C10	C16	1.380377
C11	H32	1.080761
C12	C14	1.533381
C12	H33	1.092579
C12	H34	1.091256
C13	Ag54	2.312327
C13	H35	1.084947
C14	C17	1.525247
C14	H37	1.096198
C14	H36	1.090653
C15	C16	1.399232
C16	H38	1.083793
C17	C19	1.527861
C17	H40	1.105690
C17	H39	1.094504
C18	Ag54	2.313678
C18	C20	1.367719
C18	H41	1.088873
C19	C21	1.523672
C19	H42	1.096826
C19	H43	1.093084
C20	Ag54	2.368200
C20	C22	1.508479
C20	C23	1.505874
C21	H44	1.091599
C21	H46	1.090284
C21	H45	1.089439
C22	H49	1.092844
C22	H48	1.090429
C22	H50	1.089358
C23	H52	1.093416
C23	H53	1.090058
C23	H51	1.088315

Total SCF energy

	Value	Units
Total Energy	-1115.66713278	Eh
Nuclear Repulsion	2518.39687152	Eh
Electronic Energy	-3634.06400430	Eh
One Electron Energy	-6561.14273586	Eh
Two Electron Energy	2927.07873156	Eh
Potential Energy	-2136.11221987	Eh
Kinetic Energy	1020.44508709	Eh
Virial Ratio	2.09331423
Dispersion correction	-0.031936285	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	36.16215	-36.72993	-0.56778
y	-8.29530	8.56897	0.27366
z	6.98049	-6.26409	0.71640
μ [Debye]			2.42538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.66713278	Eh
Nuclear Repulsion	2518.39687152	Eh
Zero point vibrational energy	0.47068614	Eh
Dispersion correction	-0.031936285	Eh

Report data

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