CBC_Ag_Iso1_114

Title:	CBC_Ag_Iso1_114
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280771
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_114
O	2.154789	-0.470390	-1.432594
O	1.177755	-3.358759	2.164700
C	3.458106	-0.071272	-0.918727
C	3.386191	1.397263	-0.459933
C	3.914577	-0.976741	0.191185
C	1.296751	-1.190350	-0.703245
C	4.391906	-0.184556	-2.116563
C	2.515353	1.733771	0.762632
C	1.703817	-1.902816	0.424703
C	-0.986696	-2.015263	-0.449132
C	3.106094	-1.824108	0.814570
C	-2.424381	-2.017070	-0.889202
C	-0.044174	-1.226169	-1.147622
C	-3.190569	-0.810857	-0.332552
C	0.751603	-2.676745	1.089565
C	-0.579296	-2.723270	0.665448
C	-4.658481	-0.769606	-0.733227
C	1.184717	2.384108	0.456022
C	-5.386201	0.455648	-0.191875
C	0.168883	2.609230	1.343636
C	-6.857004	0.491955	-0.583657
C	-0.910268	3.620567	1.044530
C	0.221716	2.125788	2.768691
H	4.414681	1.689616	-0.242105
H	3.080173	1.997947	-1.320182
H	4.960745	-0.903249	0.461935
H	5.397835	0.136387	-1.847560
H	4.438131	-1.216507	-2.460265
H	4.034307	0.440495	-2.934390
H	3.060972	2.457942	1.375393
H	2.401993	0.856890	1.402983
H	3.463838	-2.467906	1.605473
H	-2.478190	-2.010496	-1.979880
H	-2.908844	-2.934523	-0.551793
H	-0.270074	-0.838765	-2.136261
H	-2.707239	0.114174	-0.692393
H	-3.108415	-0.807446	0.760036
H	-1.294083	-3.326587	1.213336
H	-4.737956	-0.791196	-1.824463
H	-5.152715	-1.676935	-0.372654
H	1.140371	2.934138	-0.482682
H	-4.887703	1.360108	-0.556506
H	-5.296400	0.474845	0.898869
H	-6.975407	0.506211	-1.668458
H	-7.386300	-0.383834	-0.204502
H	-7.352365	1.376593	-0.184350
H	0.475045	-3.899434	2.529077
H	-0.728981	4.513710	1.647669
H	-0.919456	3.921299	-0.002375
H	-1.901007	3.256277	1.318882
H	-0.773418	1.887970	3.144241
H	0.866126	1.259544	2.906604
H	0.612312	2.930140	3.398115
Ag	-0.376416	0.739096	-0.008325

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	1.456705
O1	C6	1.336608
O2	C15	1.342633
O2	H47	0.958593
C3	C4	1.540214
C3	C7	1.523032
C3	C5	1.503378
C4	C8	1.538266
C4	H25	1.092930
C4	H24	1.091197
C5	C11	1.326757
C5	H26	1.083132
C6	C13	1.413094
C6	C9	1.394839
C7	H29	1.089682
C7	H27	1.089615
C7	H28	1.088665
C8	C18	1.512462
C8	H30	1.094349
C8	H31	1.091705
C9	C11	1.457591
C9	C15	1.395607
C10	C12	1.503530
C10	C13	1.413826
C10	C16	1.381860
C11	H32	1.080733
C12	C14	1.533575
C12	H33	1.092024
C12	H34	1.090995
C13	Ag54	2.295789
C13	H35	1.085596
C14	C17	1.522172
C14	H36	1.103982
C14	H37	1.095678
C15	C16	1.397617
C16	H38	1.084017
C17	C19	1.524430
C17	H39	1.094339
C17	H40	1.094315
C18	Ag54	2.314912
C18	C20	1.367647
C18	H41	1.088882
C19	C21	1.522522
C19	H42	1.095219
C19	H43	1.094603
C20	Ag54	2.371192
C20	C22	1.508918
C20	C23	1.505752
C21	H44	1.091337
C21	H45	1.091292
C21	H46	1.089685
C22	H48	1.092861
C22	H50	1.090660
C22	H49	1.089282
C23	H53	1.093491
C23	H51	1.089902
C23	H52	1.088422

Total SCF energy

	Value	Units
Total Energy	-1115.66983155	Eh
Nuclear Repulsion	2450.38676523	Eh
Electronic Energy	-3566.05659678	Eh
One Electron Energy	-6425.32124699	Eh
Two Electron Energy	2859.26465021	Eh
Potential Energy	-2136.08053407	Eh
Kinetic Energy	1020.41070252	Eh
Virial Ratio	2.09335371
Dispersion correction	-0.029416372	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.02885	-5.94170	0.08715
y	-39.79943	40.47014	0.67072
z	5.93002	-5.09099	0.83903
μ [Debye]			2.73928

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.66983155	Eh
Final Single Point Energy	-1115.70921783
Nuclear Repulsion	2450.38676523	Eh
Zero point vibrational energy	0.4702374	Eh
Dispersion correction	-0.029416372	Eh


Total enthalpy	-1115.21155933	Eh
Final Gibbs free energy	-1115.29180699	Eh

Report data

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