CBD_Ag_Iso1_15

Title:	CBD_Ag_Iso1_15
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280720
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_Iso1_15
O	-1.121915	1.438898	1.864055
O	-0.639973	0.842228	-2.815466
C	-2.335270	-0.977953	0.241748
C	-2.279170	0.339561	-0.572920
C	-3.753422	-1.550328	0.116821
C	-4.739860	-0.613001	0.807360
C	-3.391778	1.257696	-0.113378
C	-0.915788	0.989766	-0.492540
C	-4.491691	0.844649	0.516903
C	-1.275311	-1.994182	-0.113071
C	-0.369700	1.375335	0.747214
C	-0.104583	1.158246	-1.613687
C	-5.563503	1.793930	0.955968
C	-1.110676	-2.379054	-1.550532
C	1.785080	1.848625	-0.275177
C	0.989408	1.701252	0.875468
C	1.216916	1.600091	-1.510798
C	3.192480	2.379603	-0.155606
C	-0.593863	-2.638664	0.869393
C	4.175059	1.574924	0.708315
C	4.865256	0.408320	-0.001502
C	4.003224	-0.812568	-0.319176
C	3.554715	-1.583316	0.918962
H	-2.192202	-0.735945	1.298572
H	-2.452123	0.099008	-1.623411
H	-3.806273	-2.544089	0.563802
H	-4.016411	-1.656333	-0.938447
H	-4.712642	-0.764584	1.891930
H	-5.760699	-0.860722	0.507155
H	-3.277657	2.310460	-0.353876
H	-6.499331	1.578012	0.436294
H	-5.294131	2.830426	0.761313
H	-5.763785	1.683049	2.024060
H	-0.324063	-3.118764	-1.684085
H	-2.047405	-2.810046	-1.911340
H	-0.902227	-1.515938	-2.182444
H	1.345665	2.032830	1.843120
H	1.805620	1.734358	-2.411217
H	3.611742	2.504326	-1.155959
H	3.111293	3.385541	0.263831
H	0.031444	-3.493354	0.637829
H	-0.863343	-2.490363	1.911696
H	3.682044	1.240786	1.626187
H	4.954268	2.262737	1.039548
H	5.301846	0.781452	-0.931570
H	5.709465	0.081209	0.611771
H	-2.061628	1.425436	1.635584
H	-0.022346	1.040866	-3.520869
H	4.578315	-1.490967	-0.952094
H	3.137343	-0.515514	-0.920571
H	2.965944	-2.467994	0.660840
H	4.405942	-1.942651	1.499445
H	2.998512	-0.946792	1.631526
Ag	0.902745	-0.841880	0.869529

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	1.348036
O1	H47	0.967182
O2	C12	1.353064
O2	H48	0.958391
C3	C4	1.550056
C3	C5	1.534397
C3	C10	1.510672
C3	H24	1.093578
C4	C7	1.513951
C4	C8	1.512626
C4	H25	1.091471
C5	C6	1.525938
C5	H27	1.092699
C5	H26	1.090938
C6	C9	1.506883
C6	H28	1.095450
C6	H29	1.092520
C7	C9	1.333293
C7	H30	1.085898
C8	C11	1.408498
C8	C12	1.394062
C9	C13	1.497563
C10	C14	1.497172
C10	C19	1.358294
C11	C16	1.403512
C12	C17	1.397202
C13	H33	1.092350
C13	H31	1.091996
C13	H32	1.088474
C14	H35	1.092427
C14	H36	1.089832
C14	H34	1.088011
C15	C18	1.508976
C15	C16	1.406697
C15	C17	1.382512
C16	H37	1.083150
C17	H38	1.084138
C18	C20	1.536011
C18	H40	1.092900
C18	H39	1.091807
C19	Ag54	2.338433
C19	H42	1.086742
C19	H41	1.084032
C20	C21	1.530091
C20	H43	1.094167
C20	H44	1.090857
C21	C22	1.527934
C21	H46	1.093524
C21	H45	1.093099
C22	C23	1.525844
C22	H50	1.095293
C22	H49	1.091577
C23	H53	1.105564
C23	H51	1.093587
C23	H52	1.091178

Total SCF energy

	Value	Units
Total Energy	-1115.66756114	Eh
Nuclear Repulsion	2541.50324296	Eh
Electronic Energy	-3657.17080410	Eh
One Electron Energy	-6607.35952363	Eh
Two Electron Energy	2950.18871953	Eh
Potential Energy	-2136.27162365	Eh
Kinetic Energy	1020.60406251	Eh
Virial Ratio	2.09314435
Dispersion correction	-0.033696754	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-63.44579	63.71289	0.26710
y	53.31897	-54.04639	-0.72742
z	-47.94882	47.41609	-0.53273
μ [Debye]			2.39021

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.66756114	Eh
Final Single Point Energy	-1115.71079816
Nuclear Repulsion	2541.50324296	Eh
Zero point vibrational energy	0.47266038	Eh
Dispersion correction	-0.033696754	Eh


Total enthalpy	-1115.21157458	Eh
Final Gibbs free energy	-1115.28962898	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License