CBC_Ag_Iso1_111

Title:	CBC_Ag_Iso1_111
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280772
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
CBC_Ag_Iso1_111
O	1.957006	-0.491803	-1.597300
O	1.335434	-3.474514	2.000728
C	3.284487	-0.062887	-1.178871
C	3.208393	1.403637	-0.716085
C	3.841859	-0.955583	-0.104907
C	1.179641	-1.252344	-0.820360
C	4.133739	-0.155590	-2.439919
C	2.389256	1.722025	0.546264
C	1.687281	-1.967261	0.261082
C	-1.058855	-2.134651	-0.404550
C	3.108364	-1.839275	0.559405
C	-2.530208	-2.131340	-0.714041
C	-0.190997	-1.317996	-1.162740
C	-3.346973	-1.427793	0.385161
C	0.808566	-2.784730	0.976901
C	-0.548459	-2.859057	0.656991
C	-4.708095	-0.901033	-0.085764
C	1.029501	2.337275	0.297833
C	-4.710324	0.596180	-0.399331
C	0.057363	2.562845	1.231815
C	-3.725077	1.033247	-1.475709
C	-1.067195	3.532186	0.960374
C	0.198696	2.122898	2.664730
H	4.240385	1.715843	-0.547710
H	2.849316	1.999218	-1.559191
H	4.899418	-0.842912	0.100215
H	4.185602	-1.187545	-2.782855
H	3.700688	0.454797	-3.231985
H	5.146584	0.195701	-2.244604
H	2.945298	2.460464	1.131828
H	2.327706	0.843472	1.191870
H	3.540511	-2.474183	1.319748
H	-2.691032	-1.634230	-1.671414
H	-2.892226	-3.154466	-0.831013
H	-0.502448	-0.928845	-2.127279
H	-2.761603	-0.586690	0.787988
H	-3.469775	-2.111086	1.226728
H	-1.202946	-3.486864	1.250738
H	-5.033245	-1.462635	-0.966346
H	-5.458901	-1.088148	0.682817
H	0.920377	2.857249	-0.652640
H	-4.504549	1.147728	0.523891
H	-5.716300	0.889869	-0.704989
H	-2.684290	0.820441	-1.187939
H	-3.901671	0.519391	-2.422262
H	-3.789841	2.105255	-1.660423
H	0.676511	-4.037357	2.410526
H	-1.141820	3.796957	-0.093665
H	-2.030149	3.146457	1.297826
H	-0.884280	4.449793	1.524959
H	0.593019	2.957187	3.251380
H	-0.767085	1.862936	3.098013
H	0.878576	1.282579	2.791502
Ag	-0.527317	0.649183	-0.042523

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	1.456454
O1	C6	1.336546
O2	C15	1.342242
O2	H47	0.958596
C3	C4	1.539693
C3	C7	1.523176
C3	C5	1.503652
C4	C8	1.538142
C4	H25	1.092923
C4	H24	1.091252
C5	C11	1.326739
C5	H26	1.083144
C6	C13	1.414278
C6	C9	1.392236
C7	H28	1.089713
C7	H29	1.089683
C7	H27	1.088681
C8	C18	1.513005
C8	H30	1.094239
C8	H31	1.091994
C9	C11	1.457688
C9	C15	1.397424
C10	C12	1.503554
C10	C13	1.412429
C10	C16	1.382801
C11	H32	1.080732
C12	C14	1.539587
C12	H34	1.091571
C12	H33	1.090663
C13	Ag54	2.288622
C13	H35	1.085714
C14	C17	1.533590
C14	H36	1.101082
C14	H37	1.090965
C15	C16	1.396203
C16	H38	1.083988
C17	C19	1.529698
C17	H39	1.093867
C17	H40	1.090614
C18	Ag54	2.321461
C18	C20	1.366842
C18	H41	1.088889
C19	C21	1.523263
C19	H42	1.094937
C19	H43	1.091635
C20	Ag54	2.372317
C20	C22	1.509282
C20	C23	1.505581
C21	H44	1.100607
C21	H45	1.091419
C21	H46	1.089732
C22	H50	1.092802
C22	H49	1.090844
C22	H48	1.089344
C23	H51	1.093475
C23	H52	1.089976
C23	H53	1.088322

Total SCF energy

	Value	Units
Total Energy	-1115.65883114	Eh
Nuclear Repulsion	2515.09236869	Eh
Electronic Energy	-3630.75119983	Eh
One Electron Energy	-6554.53520108	Eh
Two Electron Energy	2923.78400125	Eh
Potential Energy	-2136.09334174	Eh
Kinetic Energy	1020.43451060	Eh
Virial Ratio	2.09331742
Dispersion correction	-0.032204920	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	24.81803	-25.06659	-0.24856
y	-36.26953	36.93718	0.66765
z	1.84676	-1.02274	0.82402
μ [Debye]			2.76874

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.65883114	Eh
Final Single Point Energy	-1115.70589586
Nuclear Repulsion	2515.09236869	Eh
Zero point vibrational energy	0.47052062	Eh
Dispersion correction	-0.032204920	Eh


Total enthalpy	-1115.20828159	Eh
Final Gibbs free energy	-1115.28752838	Eh

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