CBC_Ag_Iso1_55

Title:	CBC_Ag_Iso1_55
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280760
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_55
O	2.145042	-0.464260	-1.416384
O	0.936378	-3.383410	2.085286
C	3.403984	-0.051676	-0.811318
C	3.294002	1.429815	-0.411340
C	3.766243	-0.914117	0.365708
C	1.249649	-1.211277	-0.763419
C	4.436436	-0.207656	-1.920279
C	2.287173	1.803028	0.687828
C	1.571260	-1.905069	0.400942
C	-1.020042	-2.105571	-0.719584
C	2.924298	-1.772500	0.926100
C	-2.405146	-2.188996	-1.308141
C	-0.045056	-1.286653	-1.325137
C	-3.507881	-1.645601	-0.388274
C	0.586987	-2.713495	0.974929
C	-0.693655	-2.805875	0.428217
C	-3.297954	-0.205027	0.068417
C	0.977582	2.382042	0.198818
C	-4.476166	0.405925	0.828682
C	-0.111283	2.678687	0.971195
C	-5.708676	0.646296	-0.033797
C	-1.173406	3.632592	0.481089
C	-0.169729	2.350975	2.439791
H	4.291674	1.725189	-0.081928
H	3.094238	2.006950	-1.317664
H	4.776603	-0.801294	0.739418
H	4.514622	-1.252288	-2.216867
H	4.148252	0.382379	-2.789907
H	5.415301	0.129478	-1.580123
H	2.741400	2.581681	1.308130
H	2.133563	0.960131	1.365099
H	3.219238	-2.385528	1.765899
H	-2.424444	-1.643719	-2.254111
H	-2.627088	-3.230925	-1.546204
H	-0.198203	-0.892182	-2.324521
H	-3.606957	-2.283542	0.493691
H	-4.453384	-1.722196	-0.926583
H	-1.432068	-3.439229	0.906683
H	-2.426441	-0.182852	0.747981
H	-3.078350	0.426736	-0.806966
H	1.008063	2.830305	-0.792878
H	-4.156307	1.354357	1.268307
H	-4.729628	-0.245089	1.669734
H	-6.495176	1.131222	0.543276
H	-5.475995	1.292110	-0.883095
H	-6.122729	-0.282891	-0.425628
H	0.220578	-3.945787	2.385451
H	-1.050052	4.589095	0.995099
H	-1.103649	3.818466	-0.590022
H	-2.179057	3.281167	0.715829
H	-1.188935	2.129156	2.756781
H	0.474134	1.519663	2.720433
H	0.154502	3.226147	3.009595
Ag	-0.553437	0.689478	-0.219011

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	1.456456
O1	C6	1.336460
O2	C15	1.343039
O2	H47	0.958507
C3	C4	1.538471
C3	C7	1.523181
C3	C5	1.503471
C4	C8	1.536608
C4	H25	1.092892
C4	H24	1.091379
C5	C11	1.326549
C5	H26	1.083151
C6	C13	1.413319
C6	C9	1.393025
C7	H29	1.089744
C7	H28	1.089699
C7	H27	1.088730
C8	C18	1.513082
C8	H30	1.094256
C8	H31	1.092139
C9	C11	1.457421
C9	C15	1.397071
C10	C12	1.507273
C10	C13	1.409936
C10	C16	1.383619
C11	H32	1.080766
C12	C14	1.535402
C12	H33	1.092043
C12	H34	1.091581
C13	Ag54	2.321004
C13	H35	1.085279
C14	C17	1.525742
C14	H36	1.092999
C14	H37	1.090697
C15	C16	1.395519
C16	H38	1.084122
C17	C19	1.529526
C17	H39	1.105366
C17	H40	1.101656
C18	Ag54	2.320210
C18	C20	1.367549
C18	H41	1.088729
C19	C21	1.523394
C19	H43	1.093358
C19	H42	1.093208
C20	Ag54	2.359882
C20	C22	1.509385
C20	C23	1.505850
C21	H45	1.092027
C21	H46	1.090119
C21	H44	1.089380
C22	H48	1.092850
C22	H50	1.090842
C22	H49	1.089355
C23	H53	1.093494
C23	H51	1.090168
C23	H52	1.088301

Total SCF energy

	Value	Units
Total Energy	-1115.66984039	Eh
Nuclear Repulsion	2494.47530796	Eh
Electronic Energy	-3610.14514835	Eh
One Electron Energy	-6513.38237668	Eh
Two Electron Energy	2903.23722833	Eh
Potential Energy	-2136.09611575	Eh
Kinetic Energy	1020.42627536	Eh
Virial Ratio	2.09333704
Dispersion correction	-0.031819931	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	20.60412	-21.02560	-0.42149
y	-36.93008	37.57672	0.64664
z	19.45579	-18.81541	0.64037
μ [Debye]			2.54925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.66984039	Eh
Final Single Point Energy	-1115.71138458
Nuclear Repulsion	2494.47530796	Eh
Zero point vibrational energy	0.47057939	Eh
Dispersion correction	-0.031819931	Eh


Total enthalpy	-1115.21370111	Eh
Final Gibbs free energy	-1115.29279127	Eh

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