CBC_Ag_Iso1_103

Title:	CBC_Ag_Iso1_103
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280777
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_Iso1_103
O	1.961051	-0.783839	-1.598887
O	0.952208	-2.905151	2.484215
C	3.144857	-0.102993	-1.097333
C	2.817838	1.407790	-0.972544
C	3.621984	-0.732562	0.183216
C	1.091115	-1.353364	-0.759110
C	4.173606	-0.304962	-2.202650
C	2.417263	2.014293	0.379262
C	1.489135	-1.806944	0.499691
C	-1.164635	-2.205073	-0.415498
C	2.860892	-1.539737	0.913908
C	-2.548884	-2.500914	-0.942888
C	-0.232535	-1.511869	-1.215679
C	-3.727664	-2.065876	-0.053680
C	0.543593	-2.473949	1.277456
C	-0.764531	-2.668692	0.826611
C	-4.326485	-0.697806	-0.374223
C	1.131403	1.630599	1.076213
C	-3.395837	0.500581	-0.200175
C	0.038224	2.434961	1.242038
C	-4.116622	1.839324	-0.292087
C	-0.945459	2.178212	2.358955
C	-0.106395	3.772564	0.567037
H	3.709612	1.953188	-1.285637
H	2.058872	1.625579	-1.730113
H	4.640040	-0.509968	0.478693
H	4.342492	-1.367333	-2.369429
H	3.821027	0.143644	-3.131440
H	5.119650	0.161041	-1.928702
H	2.428924	3.096026	0.244389
H	3.209686	1.800742	1.101296
H	3.231712	-1.997871	1.819981
H	-2.656673	-2.065385	-1.938816
H	-2.599600	-3.582552	-1.086965
H	-0.452609	-1.284400	-2.252696
H	-3.429972	-2.094966	0.998214
H	-4.524158	-2.803659	-0.155989
H	-1.463702	-3.210165	1.453648
H	-4.711909	-0.699154	-1.397916
H	-5.194162	-0.546030	0.273218
H	1.202520	0.766545	1.733932
H	-2.633263	0.460792	-1.001294
H	-2.893758	0.415735	0.773608
H	-4.864706	1.929064	0.496131
H	-3.428822	2.681110	-0.196732
H	-4.629159	1.940778	-1.249157
H	0.260382	-3.403472	2.922043
H	-0.844174	1.179136	2.782842
H	-0.752461	2.897919	3.158610
H	-1.978329	2.333396	2.045318
H	0.204964	4.559167	1.259441
H	0.488432	3.864507	-0.338563
H	-1.148136	3.972925	0.316117
Ag	-0.542059	0.622850	-0.223603

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	1.454821
O1	C6	1.336553
O2	C15	1.345053
O2	H47	0.958457
C3	C4	1.550799
C3	C7	1.523431
C3	C5	1.504597
C4	C8	1.534824
C4	H25	1.094245
C4	H24	1.091214
C5	C11	1.328421
C5	H26	1.083186
C6	C13	1.409123
C6	C9	1.395971
C7	H28	1.090051
C7	H29	1.089590
C7	H27	1.088563
C8	C18	1.512084
C8	H31	1.093102
C8	H30	1.090171
C9	C11	1.457633
C9	C15	1.394225
C10	C12	1.510565
C10	C13	1.410543
C10	C16	1.384868
C11	H32	1.080908
C12	C14	1.539309
C12	H34	1.092369
C12	H33	1.092326
C13	Ag54	2.374246
C13	H35	1.084241
C14	C17	1.527400
C14	H36	1.093594
C14	H37	1.090502
C15	C16	1.397274
C16	H38	1.084070
C17	C19	1.527262
C17	H39	1.093847
C17	H40	1.093197
C18	Ag54	2.346392
C18	C20	1.367310
C18	H41	1.088228
C19	C21	1.523224
C19	H42	1.106749
C19	H43	1.098879
C20	Ag54	2.401786
C20	C22	1.510316
C20	C23	1.505232
C21	H45	1.091222
C21	H44	1.090399
C21	H46	1.090399
C22	H49	1.093012
C22	H50	1.090537
C22	H48	1.089996
C23	H51	1.093212
C23	H53	1.090105
C23	H52	1.087375

Total SCF energy

	Value	Units
Total Energy	-1115.65525498	Eh
Nuclear Repulsion	2507.45605807	Eh
Electronic Energy	-3623.11131305	Eh
One Electron Energy	-6539.35955475	Eh
Two Electron Energy	2916.24824170	Eh
Potential Energy	-2136.15833837	Eh
Kinetic Energy	1020.50308339	Eh
Virial Ratio	2.09324045
Dispersion correction	-0.033719736	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	22.99707	-23.60405	-0.60698
y	-32.31819	33.06143	0.74325
z	16.56613	-15.87248	0.69365
μ [Debye]			3.00963

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.65525498	Eh
Nuclear Repulsion	2507.45605807	Eh
Zero point vibrational energy	0.47104834	Eh
Dispersion correction	-0.033719736	Eh

Report data

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