CBG_Ag_2

Title:	CBG_Ag_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280659
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H32O2Ag
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

56
CBG_Ag_2
O	0.001557	1.824038	2.636256
O	-1.075984	3.284165	-1.732565
C	-3.009541	-1.942738	0.237012
C	-3.518698	-0.496677	0.220884
C	-2.135237	-2.331073	-0.953656
C	-2.433460	0.546286	0.258584
C	-2.782497	-2.177397	-2.329358
C	-0.401745	2.532182	0.373801
C	0.838016	3.398076	0.356352
C	-1.589377	0.642153	1.389710
C	-2.272573	1.453502	-0.764429
C	-0.651689	1.686816	1.464164
C	-1.266245	2.427807	-0.710832
C	2.504191	1.701822	-0.520037
C	3.695834	0.808125	-0.298303
C	2.077328	2.525406	0.437534
C	3.397516	-0.682601	-0.504232
C	-4.060788	-2.988076	-2.503455
C	1.861277	1.605567	-1.876866
C	2.536905	-1.319937	0.554875
C	1.765108	-2.436150	0.396765
C	1.309303	-3.242284	1.587551
C	1.570566	-3.110013	-0.933842
H	-2.455992	-2.120996	1.164232
H	-3.875375	-2.605031	0.283508
H	-4.139949	-0.331013	-0.659988
H	-4.168544	-0.347231	1.086127
H	-1.823316	-3.371322	-0.821804
H	-1.208853	-1.736158	-0.944730
H	-2.054774	-2.482904	-3.084737
H	-2.985891	-1.120981	-2.527239
H	0.830165	4.117711	1.179710
H	0.838251	4.000054	-0.550316
H	-1.824807	0.098942	2.297927
H	-2.923024	1.411020	-1.630646
H	4.103503	0.967336	0.702124
H	4.481674	1.087701	-1.005177
H	2.636846	2.548153	1.368324
H	4.349175	-1.223561	-0.484047
H	2.987674	-0.850703	-1.500283
H	-3.890110	-4.044022	-2.284829
H	-4.859600	-2.640032	-1.846790
H	-4.429513	-2.918284	-3.526249
H	2.622349	1.491279	-2.650404
H	1.262697	2.480006	-2.118884
H	1.202350	0.733263	-1.955143
H	2.772859	-1.028857	1.578401
H	0.579526	2.589041	2.617715
H	-1.731149	3.146358	-2.418414
H	0.263344	-3.540352	1.501581
H	1.456292	-2.717479	2.530706
H	1.892915	-4.165799	1.623643
H	2.341314	-3.876054	-1.053334
H	1.647545	-2.430611	-1.779752
H	0.607687	-3.616131	-0.980281
Ag	0.335560	-0.522939	0.648521

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	C12	1.348836
O1	H48	0.958969
O2	C13	1.346658
O2	H49	0.958447
C3	C4	1.533164
C3	C5	1.527384
C3	H24	1.094500
C3	H25	1.091083
C4	C6	1.505634
C4	H27	1.092373
C4	H26	1.090565
C5	C7	1.528109
C5	H29	1.100995
C5	H28	1.093982
C6	C10	1.414607
C6	C11	1.376765
C7	C18	1.523659
C7	H31	1.093865
C7	H30	1.092480
C8	C9	1.512311
C8	C12	1.402144
C8	C13	1.390929
C9	C16	1.517906
C9	H32	1.093551
C9	H33	1.088313
C10	Ag56	2.369005
C10	C12	1.405746
C10	H34	1.084142
C11	C13	1.401727
C11	H35	1.084077
C14	C15	1.505946
C14	C19	1.504523
C14	C16	1.333208
C15	C17	1.534166
C15	H37	1.093333
C15	H36	1.091969
C16	H38	1.086254
C17	C20	1.506173
C17	H39	1.094852
C17	H40	1.090113
C18	H41	1.091765
C18	H42	1.091075
C18	H43	1.089466
C19	H46	1.096005
C19	H44	1.091171
C19	H45	1.086975
C20	Ag56	2.343053
C20	C21	1.366236
C20	H47	1.089957
C21	Ag56	2.401534
C21	C22	1.508503
C21	C23	1.504145
C22	H52	1.093062
C22	H50	1.090993
C22	H51	1.089297
C23	H53	1.093229
C23	H55	1.088783
C23	H54	1.087693

Total SCF energy

	Value	Units
Total Energy	-1116.87603340	Eh
Nuclear Repulsion	2597.50327570	Eh
Electronic Energy	-3714.37930910	Eh
One Electron Energy	-6720.22598313	Eh
Two Electron Energy	3005.84667403	Eh
Potential Energy	-2138.56746365	Eh
Kinetic Energy	1021.69143025	Eh
Virial Ratio	2.09316375
Dispersion correction	-0.035550587	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-28.75908	29.25825	0.49917
y	12.24656	-12.77392	-0.52736
z	-56.04559	55.70219	-0.34340
μ [Debye]			2.04168

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1116.8760334	Eh
Final Single Point Energy	-1116.92415675
Nuclear Repulsion	2597.5032757	Eh
Zero point vibrational energy	0.49303207	Eh
Dispersion correction	-0.035550587	Eh


Total enthalpy	-1116.40265944	Eh
Final Gibbs free energy	-1116.48442644	Eh

Report data

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