CBD_Ag_Iso1_38

Title:	CBD_Ag_Iso1_38
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280714
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2Ag
Calculation type:	Geometry optimization
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

54
CBD_Ag_Iso1_38
O	-1.120727	1.273548	1.936367
O	-0.752841	1.148259	-2.796611
C	-2.394561	-0.924617	0.001523
C	-2.377661	0.513490	-0.580196
C	-3.837592	-1.446383	-0.034172
C	-4.705759	-0.615769	0.904043
C	-3.437370	1.356621	0.094116
C	-0.991187	1.106687	-0.458298
C	-4.474995	0.867049	0.773145
C	-1.438577	-1.892410	-0.658207
C	-0.410113	1.335794	0.797135
C	-0.173407	1.290173	-1.581806
C	-5.489543	1.752690	1.428226
C	-1.554203	-2.112494	-2.135281
C	1.775217	1.692130	-0.197634
C	0.964188	1.579715	0.930536
C	1.189473	1.559194	-1.460015
C	3.250286	1.972358	-0.067315
C	-0.606027	-2.654251	0.102638
C	4.155205	0.846177	-0.586049
C	4.033533	-0.492160	0.137036
C	4.247223	-0.464451	1.649209
C	5.620756	0.055777	2.055531
H	-2.104484	-0.865306	1.054556
H	-2.616695	0.461687	-1.643787
H	-3.871195	-2.497679	0.256094
H	-4.227120	-1.378616	-1.052860
H	-4.533788	-0.910673	1.944886
H	-5.761012	-0.824565	0.713895
H	-3.335615	2.431491	-0.023068
H	-5.226761	2.805535	1.343012
H	-5.590712	1.505288	2.487342
H	-6.472041	1.605081	0.975084
H	-0.814815	-2.823941	-2.497314
H	-2.545989	-2.512673	-2.356809
H	-1.458443	-1.181405	-2.693047
H	1.362995	1.739557	1.923735
H	1.790624	1.692189	-2.352616
H	3.479918	2.881805	-0.625929
H	3.482036	2.187867	0.976229
H	-0.068623	-3.487757	-0.336552
H	-0.676738	-2.626387	1.186001
H	5.188836	1.187414	-0.510794
H	3.973643	0.690791	-1.652426
H	3.041274	-0.953467	-0.075887
H	4.734294	-1.196062	-0.318151
H	-2.069013	1.301495	1.745100
H	-0.130005	1.363259	-3.492644
H	4.118182	-1.478695	2.033711
H	3.470189	0.138602	2.128011
H	6.416159	-0.517199	1.575556
H	5.757692	1.104022	1.786278
H	5.759969	-0.023395	3.132957
Ag	0.955437	-0.959313	-0.077753

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	1.344134
O1	H47	0.967786
O2	C12	1.353379
O2	H48	0.958442
C3	C4	1.551398
C3	C5	1.534879
C3	C10	1.511877
C3	H24	1.093865
C4	C8	1.512961
C4	C7	1.512795
C4	H25	1.091351
C5	C6	1.524428
C5	H27	1.092726
C5	H26	1.091149
C6	C9	1.506365
C6	H28	1.095398
C6	H29	1.092388
C7	C9	1.333202
C7	H30	1.086016
C8	C11	1.402230
C8	C12	1.401678
C9	C13	1.497598
C10	C14	1.497850
C10	C19	1.361039
C11	C16	1.402140
C12	C17	1.394506
C13	H32	1.092323
C13	H33	1.091984
C13	H31	1.088484
C14	H35	1.092180
C14	H36	1.089587
C14	H34	1.088081
C15	C18	1.507096
C15	C17	1.397989
C15	C16	1.393977
C16	H37	1.082146
C17	H38	1.084346
C18	C20	1.535007
C18	H39	1.091730
C18	H40	1.090475
C19	Ag54	2.311607
C19	H42	1.086026
C19	H41	1.084630
C20	C21	1.526041
C20	H44	1.092826
C20	H43	1.091100
C21	C22	1.527448
C21	H45	1.114773
C21	H46	1.092584
C22	C23	1.523919
C22	H50	1.093941
C22	H49	1.092330
C23	H51	1.091487
C23	H52	1.090902
C23	H53	1.089264

Total SCF energy

	Value	Units
Total Energy	-1115.67073651	Eh
Nuclear Repulsion	2505.64275754	Eh
Electronic Energy	-3621.31349405	Eh
One Electron Energy	-6535.64889993	Eh
Two Electron Energy	2914.33540588	Eh
Potential Energy	-2136.22172988	Eh
Kinetic Energy	1020.55099338	Eh
Virial Ratio	2.09320430
Dispersion correction	-0.033369410	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-62.52307	62.54168	0.01861
y	63.02192	-63.67209	-0.65017
z	10.11912	-10.93847	-0.81935
μ [Debye]			2.65907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.67073651	Eh
Final Single Point Energy	-1115.71068159
Nuclear Repulsion	2505.64275754	Eh
Zero point vibrational energy	0.47238238	Eh
Dispersion correction	-0.033369410	Eh


Total enthalpy	-1115.21255502	Eh
Final Gibbs free energy	-1115.28869322	Eh

Report data

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