CBD_Ag_Iso3_106

Title:	CBD_Ag_Iso3_106
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280702
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
CBD_Ag_Iso3_106
O	1.186446	2.129094	1.653565
O	-0.612158	-1.302910	-1.084966
C	-1.846795	1.542526	-0.813054
C	-1.105714	1.145948	0.480749
C	-3.150924	2.242287	-0.417467
C	-4.088246	1.315950	0.353627
C	-2.021235	0.398149	1.430807
C	0.240433	0.472223	0.283529
C	-3.383633	0.472889	1.396401
C	-0.990496	2.373828	-1.742011
C	1.375489	1.030007	0.879843
C	0.476895	-0.667689	-0.483439
C	-4.238010	-0.046191	2.520228
C	-0.467877	3.686373	-1.232331
C	2.846898	-0.618051	-0.088435
C	2.649201	0.503653	0.696393
C	1.729893	-1.208459	-0.673148
C	4.208273	-1.224197	-0.326835
C	-0.731031	1.942286	-2.969667
C	5.385718	-0.545058	0.357315
C	6.709457	-1.234235	0.047961
C	7.903170	-0.570234	0.723852
C	9.221973	-1.262669	0.408549
H	-2.111440	0.634052	-1.366256
H	-0.880163	2.077528	1.005612
H	-3.654806	2.619076	-1.307681
H	-2.918731	3.110483	0.204144
H	-4.648841	0.668892	-0.328774
H	-4.853156	1.901399	0.869380
H	-1.550053	-0.053538	2.301749
H	-4.580192	0.802221	3.117363
H	-3.697441	-0.724296	3.179295
H	-5.134152	-0.545973	2.150307
H	-1.280082	4.351552	-0.931629
H	0.175840	3.550817	-0.360423
H	0.111298	4.195494	-1.999758
H	3.489414	0.987957	1.178295
H	1.846823	-2.101226	-1.279270
H	4.169492	-2.273660	-0.018959
H	4.382082	-1.242534	-1.407195
H	-0.133702	2.523199	-3.660606
H	-1.113047	0.994076	-3.329566
H	5.231052	-0.536257	1.441114
H	5.445602	0.501289	0.041143
H	6.654778	-2.283161	0.358347
H	6.867789	-1.246963	-1.035661
H	2.027276	2.446123	1.985478
H	-0.285576	-1.926707	-1.736365
H	7.743636	-0.558998	1.806425
H	7.955377	0.477881	0.413646
H	10.058941	-0.769796	0.903048
H	9.209014	-2.303526	0.737677
H	9.422226	-1.258497	-0.664628
Ag	-2.513793	-1.509575	0.219674

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	C11	1.357341
O1	H47	0.957950
O2	Ag54	2.315386
O2	C12	1.396917
O2	H48	0.959218
C3	C4	1.542855
C3	C5	1.531962
C3	C10	1.512373
C3	H24	1.096081
C4	C8	1.518194
C4	C7	1.516573
C4	H25	1.092793
C5	C6	1.526846
C5	H27	1.092739
C5	H26	1.090114
C6	C9	1.514797
C6	H28	1.094816
C6	H29	1.092629
C7	Ag54	2.312762
C7	C9	1.364880
C7	H30	1.088381
C8	C11	1.398237
C8	C12	1.394114
C9	C13	1.504125
C10	C14	1.501892
C10	C19	1.326910
C11	C16	1.390340
C12	C17	1.377834
C13	H31	1.092457
C13	H33	1.090731
C13	H32	1.089225
C14	H35	1.092232
C14	H34	1.092045
C14	H36	1.087930
C15	C18	1.509168
C15	C17	1.392182
C15	C16	1.383206
C16	H37	1.082930
C17	H38	1.085398
C18	C20	1.521732
C18	H40	1.094406
C18	H39	1.094378
C19	H42	1.083774
C19	H41	1.082432
C20	C21	1.524123
C20	H43	1.094815
C20	H44	1.094711
C21	C22	1.524033
C21	H45	1.095251
C21	H46	1.095202
C22	C23	1.522539
C22	H49	1.094322
C22	H50	1.094303
C23	H52	1.091731
C23	H53	1.091709
C23	H51	1.089940

Total SCF energy

	Value	Units
Total Energy	-1115.65263557	Eh
Nuclear Repulsion	2344.75923498	Eh
Electronic Energy	-3460.41187056	Eh
One Electron Energy	-6216.09245666	Eh
Two Electron Energy	2755.68058611	Eh
Potential Energy	-2136.21225227	Eh
Kinetic Energy	1020.55961670	Eh
Virial Ratio	2.09317733
Dispersion correction	-0.028667151	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	213.86552	-216.06125	-2.19574
y	111.03626	-111.91859	-0.88233
z	-8.31785	8.67742	0.35957
μ [Debye]			6.08391

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.65263557	Eh
Nuclear Repulsion	2344.75923498	Eh
Zero point vibrational energy	0.47163446	Eh
Dispersion correction	-0.028667151	Eh

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