CBC_Ag_Iso1_20

Title:	CBC_Ag_Iso1_20
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280763
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_20
O	1.982181	-0.283293	-1.262726
O	0.756975	-4.172333	1.227179
C	3.101530	0.027845	-0.390140
C	2.625046	0.876724	0.803483
C	3.675945	-1.258550	0.150683
C	1.087787	-1.192311	-0.835957
C	4.096405	0.752918	-1.276058
C	2.143026	2.310613	0.558229
C	1.470283	-2.222107	0.022437
C	-1.182254	-2.067373	-0.956310
C	2.884458	-2.299860	0.376995
C	-2.581488	-2.000339	-1.511318
C	-0.226889	-1.100284	-1.332550
C	-3.685266	-1.771553	-0.467279
C	0.493316	-3.153954	0.396080
C	-0.813415	-3.069930	-0.082141
C	-3.531611	-0.496670	0.371249
C	0.917349	2.513956	-0.294202
C	-2.922283	-0.718556	1.754926
C	-0.211270	3.195416	0.058071
C	-2.628804	0.575391	2.500842
C	-1.186280	3.661816	-0.995471
C	-0.449416	3.768535	1.429311
H	1.851618	0.312305	1.336927
H	3.468259	0.928501	1.495984
H	4.737196	-1.292363	0.360862
H	3.637702	1.617404	-1.753839
H	4.948051	1.092914	-0.686557
H	4.458523	0.086500	-2.057020
H	2.944851	2.883891	0.084066
H	1.995414	2.771414	1.534137
H	3.302347	-3.222885	0.762190
H	-2.630459	-1.205364	-2.259116
H	-2.790709	-2.933174	-2.038736
H	-0.408223	-0.458781	-2.191412
H	-3.743179	-2.634300	0.200615
H	-4.633390	-1.746795	-1.004887
H	-1.520963	-3.823550	0.237275
H	-2.933073	0.242070	-0.199025
H	-4.501437	-0.009461	0.491605
H	1.045225	2.292224	-1.351735
H	-2.010564	-1.318055	1.675241
H	-3.618280	-1.321830	2.342119
H	-1.882209	1.193519	1.975660
H	-3.522004	1.193248	2.604124
H	-2.229678	0.387424	3.496729
H	1.661176	-4.146070	1.543586
H	-2.221674	3.468559	-0.710685
H	-1.093045	4.745505	-1.102121
H	-0.993320	3.215146	-1.970393
H	-1.510184	3.750138	1.679215
H	0.096767	3.255682	2.217352
H	-0.143004	4.817598	1.434862
Ag	-0.679551	0.793818	-0.019863

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	1.452982
O1	C6	1.344762
O2	C15	1.340648
O2	H47	0.958323
C3	C4	1.540249
C3	C7	1.516693
C3	C5	1.509057
C4	C8	1.532492
C4	H24	1.096048
C4	H25	1.092358
C5	C11	1.327402
C5	H26	1.082392
C6	C13	1.408349
C6	C9	1.394139
C7	H28	1.090142
C7	H27	1.089045
C7	H29	1.088643
C8	C18	1.506742
C8	H30	1.093801
C8	H31	1.089276
C9	C11	1.460016
C9	C15	1.400861
C10	C12	1.506779
C10	C13	1.410511
C10	C16	1.380338
C11	H32	1.083966
C12	C14	1.536453
C12	H33	1.092513
C12	H34	1.091844
C13	Ag54	2.348547
C13	H35	1.087222
C14	C17	1.533645
C14	H36	1.092597
C14	H37	1.090218
C15	C16	1.394023
C16	H38	1.081940
C17	C19	1.528096
C17	H39	1.108692
C17	H40	1.091980
C18	Ag54	2.363097
C18	C20	1.364648
C18	H41	1.088069
C19	C21	1.522110
C19	H42	1.094066
C19	H43	1.092313
C20	Ag54	2.448067
C20	C22	1.509346
C20	C23	1.505151
C21	H44	1.102408
C21	H45	1.090972
C21	H46	1.089231
C22	H49	1.092908
C22	H48	1.091097
C22	H50	1.089597
C23	H53	1.092910
C23	H51	1.089963
C23	H52	1.087356

Total SCF energy

	Value	Units
Total Energy	-1115.66193534	Eh
Nuclear Repulsion	2542.51340366	Eh
Electronic Energy	-3658.17533900	Eh
One Electron Energy	-6608.88543199	Eh
Two Electron Energy	2950.71009298	Eh
Potential Energy	-2136.11101379	Eh
Kinetic Energy	1020.44907845	Eh
Virial Ratio	2.09330486
Dispersion correction	-0.033547090	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	37.03574	-36.82799	0.20776
y	-40.51258	41.67900	1.16641
z	9.74551	-9.23948	0.50603
μ [Debye]			3.27463

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.66193534	Eh
Final Single Point Energy	-1115.70520236
Nuclear Repulsion	2542.51340366	Eh
Zero point vibrational energy	0.47079185	Eh
Dispersion correction	-0.033547090	Eh


Total enthalpy	-1115.20758983	Eh
Final Gibbs free energy	-1115.28576923	Eh

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