CBD_Ag_Iso2_1

Title:	CBD_Ag_Iso2_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280706
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
CBD_Ag_Iso2_1
O	0.173416	1.507942	-0.527803
O	-0.812874	-2.048525	2.455014
C	1.221575	-1.404120	-0.864435
C	1.002751	-1.072256	0.626773
C	2.534607	-2.182715	-0.990478
C	3.737640	-1.354420	-0.545560
C	2.236670	-0.439671	1.239374
C	-0.284060	-0.330910	0.940351
C	3.495085	-0.569142	0.727091
C	0.040945	-2.129209	-1.471296
C	-0.690724	0.867003	0.362677
C	-1.191227	-0.894419	1.849002
C	4.717798	-0.180725	1.512345
C	-0.333307	-3.466746	-0.899525
C	-2.805236	0.862537	1.497666
C	-1.910321	1.462014	0.623340
C	-2.422480	-0.317027	2.117909
C	-4.171930	1.445446	1.735403
C	-0.626884	-1.583744	-2.479938
C	-5.275524	0.678882	0.994623
C	-5.118470	0.679934	-0.520728
C	-6.244711	-0.052152	-1.240870
C	-6.061605	-0.072911	-2.752255
H	1.333474	-0.469723	-1.425657
H	0.910482	-2.029376	1.145943
H	2.674178	-2.511856	-2.020347
H	2.478435	-3.085031	-0.376683
H	4.063562	-0.677954	-1.342234
H	4.596314	-2.006346	-0.368347
H	2.126770	-0.041546	2.246408
H	5.463897	0.308502	0.884949
H	5.185134	-1.089348	1.899029
H	4.485426	0.463711	2.359231
H	-1.189984	-3.884857	-1.423857
H	0.488393	-4.181270	-0.981110
H	-0.591038	-3.392905	0.159348
H	-2.172716	2.394995	0.135890
H	-3.095259	-0.799861	2.818724
H	-4.384362	1.438742	2.806278
H	-4.181116	2.490816	1.419339
H	-1.469841	-2.084313	-2.938984
H	-0.349524	-0.618437	-2.887125
H	-6.238030	1.121260	1.263084
H	-5.302886	-0.353628	1.356452
H	-5.071920	1.714607	-0.880318
H	-4.162915	0.218998	-0.793240
H	-0.313104	2.191330	-0.993036
H	-1.511831	-2.363420	3.029484
H	-7.200144	0.418250	-0.991733
H	-6.305070	-1.077610	-0.864066
H	-6.028542	0.939805	-3.159272
H	-5.129377	-0.570931	-3.028318
H	-6.877232	-0.600369	-3.246697
Ag	2.412798	1.543041	0.061768

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	Ag54	2.315957
O1	C11	1.396601
O1	H47	0.959251
O2	C12	1.357336
O2	H48	0.957975
C3	C4	1.543282
C3	C5	1.531715
C3	C10	1.512588
C3	H24	1.095714
C4	C8	1.517830
C4	C7	1.515916
C4	H25	1.092762
C5	C6	1.526864
C5	H27	1.092737
C5	H26	1.090158
C6	C9	1.514970
C6	H28	1.094770
C6	H29	1.092581
C7	Ag54	2.312774
C7	C9	1.364846
C7	H30	1.088439
C8	C12	1.402191
C8	C11	1.390711
C9	C13	1.504167
C10	C14	1.501996
C10	C19	1.326984
C11	C16	1.381810
C12	C17	1.386245
C13	H32	1.092485
C13	H31	1.090703
C13	H33	1.089271
C14	H36	1.092286
C14	H35	1.091967
C14	H34	1.087951
C15	C18	1.504711
C15	C16	1.387333
C15	C17	1.386569
C16	H37	1.084856
C17	H38	1.084851
C18	C20	1.534371
C18	H40	1.092144
C18	H39	1.091763
C19	H42	1.083765
C19	H41	1.082529
C20	C21	1.523468
C20	H44	1.094416
C20	H43	1.092789
C21	C22	1.524130
C21	H45	1.096367
C21	H46	1.095358
C22	C23	1.522578
C22	H50	1.094161
C22	H49	1.093709
C23	H52	1.092375
C23	H51	1.091948
C23	H53	1.089923

Total SCF energy

	Value	Units
Total Energy	-1115.65228274	Eh
Nuclear Repulsion	2420.18632329	Eh
Electronic Energy	-3535.83860602	Eh
One Electron Energy	-6366.65272225	Eh
Two Electron Energy	2830.81411623	Eh
Potential Energy	-2136.22623688	Eh
Kinetic Energy	1020.57395415	Eh
Virial Ratio	2.09316163
Dispersion correction	-0.030272470	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-195.04374	197.08023	2.03649
y	-117.07202	117.96268	0.89066
z	-4.42152	4.89378	0.47226
μ [Debye]			5.77586

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.65228274	Eh
Final Single Point Energy	-1115.68968648
Nuclear Repulsion	2420.18632329	Eh
Zero point vibrational energy	0.47197651	Eh
Dispersion correction	-0.030272470	Eh


Total enthalpy	-1115.19044284	Eh
Final Gibbs free energy	-1115.27073789	Eh

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