CBN_Ag_1

Title:	CBN_Ag_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280634
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H26O2Ag
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

50
CBN_Ag_1
O	-0.666219	-1.062600	-1.555200
O	-1.597672	2.790127	1.038207
C	-1.546209	-1.923596	-0.778838
C	-2.744582	-1.117651	-0.324665
C	-2.583644	0.239755	-0.021875
C	-1.246721	0.836155	-0.233710
C	-0.343468	0.121294	-1.032586
C	-1.884631	-3.048859	-1.739209
C	-0.753521	-2.448122	0.418653
C	1.314653	1.921077	-0.955314
C	2.630642	2.517151	-1.388595
C	0.933308	0.622981	-1.380001
C	-3.989089	-1.707481	-0.165972
C	-0.800417	2.083289	0.224077
C	-3.695604	0.972304	0.395934
C	3.864862	1.791440	-0.832610
C	0.448987	2.609727	-0.138649
C	-4.943872	0.385240	0.548577
C	3.997697	1.882460	0.689232
C	-5.073729	-0.970396	0.272511
C	4.933334	0.846395	1.312883
C	-6.131145	1.200541	0.977754
C	4.363252	-0.569523	1.336226
H	-0.963736	-3.480186	-2.130027
H	-2.438468	-3.839172	-1.236557
H	-2.478090	-2.677183	-2.572495
H	0.144787	-2.973696	0.082674
H	-0.488244	-1.638282	1.105810
H	-1.360749	-3.150255	0.988182
H	2.675337	2.505496	-2.479684
H	2.660854	3.565097	-1.085880
H	1.452537	0.132347	-2.198412
H	-4.124862	-2.757559	-0.386988
H	-3.595099	2.025108	0.604060
H	4.758744	2.214043	-1.294558
H	3.839130	0.748056	-1.167400
H	0.722627	3.593942	0.225396
H	4.343551	2.884632	0.949428
H	3.010636	1.792351	1.166176
H	-6.035193	-1.455037	0.392143
H	5.160306	1.141550	2.337953
H	5.885940	0.835017	0.778599
H	-6.745358	0.655038	1.693829
H	-5.825519	2.139218	1.437174
H	-6.763188	1.439305	0.120441
H	-1.190516	3.627902	1.266054
H	5.008357	-1.280095	1.851761
H	3.419193	-0.596610	1.924125
H	4.243843	-0.985399	0.323348
Ag	1.987535	-0.526320	0.285796

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	1.455484
O1	C7	1.333754
O2	C14	1.340911
O2	H46	0.958935
C3	C9	1.528878
C3	C8	1.517583
C3	C4	1.513908
C4	C5	1.400048
C4	C13	1.386319
C5	C6	1.479165
C5	C15	1.395581
C6	C7	1.401818
C6	C14	1.401463
C7	C12	1.415113
C8	H24	1.089417
C8	H26	1.088440
C8	H25	1.088113
C9	H28	1.094713
C9	H27	1.093649
C9	H29	1.089073
C10	C11	1.508265
C10	C12	1.418040
C10	C17	1.374976
C11	C16	1.535928
C11	H30	1.092066
C11	H31	1.091210
C12	Ag50	2.281922
C12	H32	1.086332
C13	C20	1.382753
C13	H33	1.081641
C14	C17	1.403466
C15	C18	1.387846
C15	H34	1.077875
C16	C19	1.530337
C16	H36	1.096082
C16	H35	1.091336
C17	H37	1.084475
C18	C22	1.502839
C18	C20	1.389541
C19	C21	1.528983
C19	H39	1.099948
C19	H38	1.091634
C20	H40	1.083329
C21	C23	1.526552
C21	H42	1.092267
C21	H41	1.090597
C22	H45	1.091546
C22	H43	1.089768
C22	H44	1.088847
C23	H48	1.112478
C23	H49	1.101423
C23	H47	1.089426

Total SCF energy

	Value	Units
Total Energy	-1113.27724011	Eh
Nuclear Repulsion	2371.43619197	Eh
Electronic Energy	-3484.71343208	Eh
One Electron Energy	-6265.55688241	Eh
Two Electron Energy	2780.84345033	Eh
Potential Energy	-2131.45724497	Eh
Kinetic Energy	1018.18000486	Eh
Virial Ratio	2.09339924
Dispersion correction	-0.027387712	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-123.65222	125.83017	2.17795
y	43.90928	-43.55346	0.35582
z	-17.16836	17.92714	0.75878
μ [Debye]			5.93162

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.27724011	Eh
Final Single Point Energy	-1113.30462683
Nuclear Repulsion	2371.43619197	Eh
Zero point vibrational energy	0.42668505	Eh
Dispersion correction	-0.027387712	Eh


Total enthalpy	-1112.85294677	Eh
Final Gibbs free energy	-1112.928115	Eh

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