CBC_Ag_Iso1_121

Title:	CBC_Ag_Iso1_121
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280768
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_121
O	2.100729	-0.506795	-1.384228
O	1.142574	-3.389087	2.223054
C	3.386240	-0.071817	-0.854219
C	3.272026	1.397619	-0.406393
C	3.849406	-0.959078	0.267476
C	1.249214	-1.240660	-0.660869
C	4.339409	-0.169097	-2.038125
C	2.378948	1.722560	0.803648
C	1.657921	-1.935728	0.477644
C	-1.020324	-2.106435	-0.422316
C	3.052809	-1.821878	0.884885
C	-2.457109	-2.124756	-0.865826
C	-0.085006	-1.307927	-1.120139
C	-3.199052	-0.863772	-0.404268
C	0.714981	-2.724059	1.137943
C	-0.610886	-2.798162	0.701276
C	-4.685970	-0.858904	-0.735858
C	1.039938	2.345040	0.475620
C	-5.375513	0.468165	-0.424899
C	0.003332	2.549434	1.344191
C	-5.318899	0.874056	1.043503
C	-1.091587	3.536838	1.022758
C	0.037972	2.067859	2.770480
H	4.290424	1.716911	-0.179233
H	2.961568	1.984281	-1.274702
H	4.889652	-0.859220	0.552166
H	4.414688	-1.201424	-2.375473
H	3.979371	0.443308	-2.864402
H	5.333601	0.176565	-1.756343
H	2.902362	2.460302	1.419546
H	2.274312	0.846902	1.447144
H	3.414928	-2.452427	1.684455
H	-2.511914	-2.203908	-1.953609
H	-2.955287	-3.004467	-0.455880
H	-0.308584	-0.931139	-2.113448
H	-2.736431	0.015498	-0.884519
H	-3.059667	-0.754205	0.676480
H	-1.320807	-3.407136	1.249117
H	-4.815384	-1.091707	-1.796067
H	-5.174749	-1.665647	-0.181026
H	1.000041	2.893480	-0.464208
H	-6.419124	0.396195	-0.736346
H	-4.932561	1.256450	-1.042188
H	-5.729165	0.091772	1.685421
H	-4.297087	1.071195	1.376993
H	-5.895813	1.781322	1.220804
H	0.446494	-3.940373	2.584226
H	-1.088512	3.834017	-0.025175
H	-2.079301	3.152561	1.280450
H	-0.940347	4.435526	1.625932
H	0.394076	2.881709	3.408027
H	-0.958904	1.804896	3.124362
H	0.700811	1.218026	2.922673
Ag	-0.471828	0.663324	-0.006562

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	1.456933
O1	C6	1.336744
O2	C15	1.342596
O2	H47	0.958587
C3	C4	1.540401
C3	C7	1.523032
C3	C5	1.503315
C4	C8	1.538627
C4	H25	1.092940
C4	H24	1.091184
C5	C11	1.326719
C5	H26	1.083112
C6	C13	1.412656
C6	C9	1.395125
C7	H28	1.089679
C7	H29	1.089633
C7	H27	1.088655
C8	C18	1.512624
C8	H30	1.094329
C8	H31	1.091702
C9	C11	1.457573
C9	C15	1.395205
C10	C12	1.503791
C10	C13	1.413998
C10	C16	1.381515
C11	H32	1.080756
C12	C14	1.534143
C12	H33	1.092035
C12	H34	1.090930
C13	Ag54	2.296849
C13	H35	1.085642
C14	C17	1.523450
C14	H36	1.103528
C14	H37	1.095194
C15	C16	1.397889
C16	H38	1.083959
C17	C19	1.527507
C17	H40	1.094339
C17	H39	1.093155
C18	Ag54	2.312164
C18	C20	1.367752
C18	H41	1.088878
C19	C21	1.524519
C19	H43	1.094827
C19	H42	1.091468
C20	Ag54	2.368063
C20	C22	1.509017
C20	C23	1.505794
C21	H45	1.092785
C21	H44	1.091946
C21	H46	1.089677
C22	H50	1.092855
C22	H49	1.090712
C22	H48	1.089260
C23	H51	1.093448
C23	H52	1.090020
C23	H53	1.088455

Total SCF energy

	Value	Units
Total Energy	-1115.66434908	Eh
Nuclear Repulsion	2487.63477235	Eh
Electronic Energy	-3603.29912143	Eh
One Electron Energy	-6499.60577323	Eh
Two Electron Energy	2896.30665179	Eh
Potential Energy	-2136.10497161	Eh
Kinetic Energy	1020.44062254	Eh
Virial Ratio	2.09331628
Dispersion correction	-0.030379178	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	13.72672	-13.82190	-0.09518
y	-36.02006	36.65947	0.63941
z	13.18395	-12.44652	0.73743
μ [Debye]			2.49266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.66434908	Eh
Final Single Point Energy	-1115.70876743
Nuclear Repulsion	2487.63477235	Eh
Zero point vibrational energy	0.47038802	Eh
Dispersion correction	-0.030379178	Eh


Total enthalpy	-1115.21104176	Eh
Final Gibbs free energy	-1115.29107829	Eh

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