CBD_Ag_Iso3_120

Title:	CBD_Ag_Iso3_120
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280701
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_Iso3_120
O	0.731946	1.923769	2.567907
O	-0.185460	-1.036995	-1.025525
C	-1.641374	1.675459	-0.596357
C	-1.166147	1.106260	0.750301
C	-3.056385	2.237357	-0.409125
C	-4.065894	1.168697	0.000634
C	-2.206692	0.184249	1.358307
C	0.230854	0.508667	0.761207
C	-3.533530	0.203808	1.038918
C	-0.725582	2.720075	-1.201815
C	1.164904	0.983008	1.691579
C	0.700770	-0.480256	-0.098188
C	-4.561165	-0.521060	1.864360
C	-0.713802	2.746661	-2.702996
C	2.911596	-0.442562	0.835639
C	2.474136	0.525374	1.725085
C	1.998452	-0.953013	-0.077737
C	4.343153	-0.900088	0.827886
C	-0.013610	3.571581	-0.476267
C	5.198074	-0.081159	-0.146589
C	6.673864	-0.469578	-0.144706
C	6.960168	-1.883359	-0.641558
C	8.451335	-2.183472	-0.720240
H	-1.704006	0.855291	-1.323261
H	-1.120864	1.947683	1.445583
H	-3.392498	2.727043	-1.323137
H	-3.012157	3.014848	0.357584
H	-4.428640	0.614292	-0.870923
H	-4.958458	1.639218	0.420084
H	-1.895907	-0.377598	2.237068
H	-5.083604	0.208464	2.487512
H	-4.119363	-1.268743	2.521767
H	-5.319780	-0.996257	1.241199
H	-0.301061	1.814231	-3.097661
H	-1.724211	2.843402	-3.108498
H	-0.117202	3.571874	-3.085954
H	3.162090	0.932252	2.458419
H	2.303700	-1.729358	-0.772013
H	4.759982	-0.813770	1.834032
H	4.381946	-1.957511	0.560844
H	0.597955	4.327543	-0.951547
H	-0.004246	3.556411	0.606255
H	5.100188	0.977348	0.109039
H	4.790841	-0.189011	-1.157204
H	7.218348	0.240998	-0.772684
H	7.080027	-0.350403	0.865463
H	1.453376	2.206845	3.131005
H	0.315476	-1.554827	-1.658827
H	6.506633	-2.014494	-1.629659
H	6.482593	-2.616491	0.014539
H	8.636636	-3.198120	-1.072909
H	8.954823	-1.496906	-1.403267
H	8.924590	-2.080772	0.258119
Ag	-2.293670	-1.529479	-0.192438

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	C11	1.356626
O1	H47	0.957952
O2	Ag54	2.319725
O2	C12	1.398326
O2	H48	0.959249
C3	C4	1.537308
C3	C5	1.533963
C3	C10	1.515413
C3	H24	1.097719
C4	C8	1.519489
C4	C7	1.517402
C4	H25	1.092456
C5	C6	1.526121
C5	H27	1.092836
C5	H26	1.090038
C6	C9	1.514086
C6	H28	1.094788
C6	H29	1.092703
C7	Ag54	2.312842
C7	C9	1.364878
C7	H30	1.088338
C8	C11	1.401086
C8	C12	1.391887
C9	C13	1.504268
C10	C14	1.501463
C10	C19	1.326042
C11	C16	1.387314
C12	C17	1.381266
C13	H31	1.092459
C13	H33	1.090706
C13	H32	1.089221
C14	H34	1.093408
C14	H35	1.093031
C14	H36	1.087918
C15	C18	1.502912
C15	C17	1.388758
C15	C16	1.385419
C16	H37	1.084716
C17	H38	1.085314
C18	C20	1.533341
C18	H39	1.092487
C18	H40	1.091311
C19	H42	1.082669
C19	H41	1.082304
C20	C21	1.526050
C20	H44	1.094903
C20	H43	1.093327
C21	C22	1.525650
C21	H46	1.095268
C21	H45	1.093498
C22	C23	1.523101
C22	H49	1.095095
C22	H50	1.093629
C23	H53	1.091652
C23	H52	1.091512
C23	H51	1.090056

Total SCF energy

	Value	Units
Total Energy	-1115.65077581	Eh
Nuclear Repulsion	2362.63791078	Eh
Electronic Energy	-3478.28868659	Eh
One Electron Energy	-6251.78361729	Eh
Two Electron Energy	2773.49493069	Eh
Potential Energy	-2136.21683713	Eh
Kinetic Energy	1020.56606131	Eh
Virial Ratio	2.09316860
Dispersion correction	-0.028832817	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	195.45204	-197.57132	-2.11928
y	108.93556	-109.88091	-0.94535
z	15.23882	-15.19746	0.04135
μ [Debye]			5.89935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.65077581	Eh
Final Single Point Energy	-1115.68650496
Nuclear Repulsion	2362.63791078	Eh
Zero point vibrational energy	0.47187881	Eh
Dispersion correction	-0.028832817	Eh


Total enthalpy	-1115.18731325	Eh
Final Gibbs free energy	-1115.26776627	Eh

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