CBD_Ag_Iso2_109

Title:	CBD_Ag_Iso2_109
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280680
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2Ag
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

54
CBD_Ag_Iso2_109
O	-0.001983	1.484016	-0.589480
O	-0.905351	-2.028291	2.473737
C	1.044182	-1.483083	-0.857203
C	0.879686	-1.067281	0.615742
C	2.372582	-2.227407	-1.012449
C	3.576338	-1.364408	-0.641120
C	2.124286	-0.392488	1.155810
C	-0.411573	-0.331033	0.927356
C	3.366984	-0.531911	0.607467
C	-0.141171	-2.296385	-1.350381
C	-0.841809	0.853977	0.333292
C	-1.299669	-0.890398	1.854778
C	4.611051	-0.103912	1.337385
C	-0.904119	-1.701772	-2.495523
C	-2.941044	0.840915	1.494640
C	-2.060731	1.441624	0.602398
C	-2.536933	-0.321213	2.127617
C	-4.300107	1.435209	1.749655
C	-0.475317	-3.453996	-0.797326
C	-5.227247	1.470662	0.527998
C	-5.617224	0.104487	-0.044831
C	-4.608732	-0.569250	-0.981205
C	-4.305285	0.235826	-2.239220
H	1.093623	-0.578051	-1.474844
H	0.812165	-1.996953	1.185528
H	2.478749	-2.590426	-2.034775
H	2.351627	-3.113292	-0.373424
H	3.867076	-0.715897	-1.474020
H	4.449519	-1.998017	-0.468323
H	2.044160	0.047345	2.148305
H	4.400583	0.572937	2.164524
H	5.333565	0.363985	0.667534
H	5.096987	-0.993059	1.745793
H	-1.315938	-0.728225	-2.214278
H	-0.251915	-1.537147	-3.357286
H	-1.727936	-2.341121	-2.807210
H	-2.335365	2.367197	0.107033
H	-3.200161	-0.805344	2.835773
H	-4.786845	0.875359	2.550645
H	-4.170909	2.455146	2.120956
H	-1.318926	-4.026054	-1.160780
H	0.069921	-3.878181	0.037596
H	-4.787353	2.096117	-0.253444
H	-6.136544	1.989767	0.836756
H	-5.848277	-0.573461	0.782838
H	-6.552985	0.225246	-0.597349
H	-0.504551	2.155853	-1.054527
H	-1.603594	-2.353540	3.043104
H	-5.022872	-1.537213	-1.273554
H	-3.677570	-0.791759	-0.454317
H	-5.222490	0.513327	-2.762440
H	-3.767140	1.159071	-2.012628
H	-3.691597	-0.336616	-2.935402
Ag	2.257525	1.535332	-0.107805

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	Ag54	2.310848
O1	C11	1.397771
O1	H47	0.959275
O2	C12	1.354030
O2	H48	0.957867
C3	C4	1.539324
C3	C5	1.530610
C3	C10	1.519785
C3	H24	1.096817
C4	C8	1.518721
C4	C7	1.515272
C4	H25	1.092477
C5	C6	1.526984
C5	H27	1.092513
C5	H26	1.090048
C6	C9	1.515206
C6	H28	1.094905
C6	H29	1.092595
C7	Ag54	2.308888
C7	C9	1.365437
C7	H30	1.088540
C8	C12	1.400612
C8	C11	1.393651
C9	Ag54	2.452755
C9	C13	1.504548
C10	C14	1.499001
C10	C19	1.325740
C11	C16	1.379680
C12	C17	1.388969
C13	H33	1.092480
C13	H32	1.090713
C13	H31	1.089303
C14	H34	1.093841
C14	H35	1.093209
C14	H36	1.088389
C15	C18	1.505081
C15	C16	1.389927
C15	C17	1.383657
C16	H37	1.085125
C17	H38	1.084315
C18	C20	1.534044
C18	H40	1.093082
C18	H39	1.091756
C19	H42	1.083657
C19	H41	1.082139
C20	C21	1.531878
C20	H43	1.093322
C20	H44	1.091615
C21	C22	1.532245
C21	H45	1.094548
C21	H46	1.093393
C22	C23	1.524083
C22	H50	1.092787
C22	H49	1.092672
C23	H52	1.092394
C23	H51	1.091802
C23	H53	1.090400

Total SCF energy

	Value	Units
Total Energy	-1108.69172464	Eh
Nuclear Repulsion	2463.46665134	Eh
Electronic Energy	-3572.15837599	Eh
One Electron Energy	-6450.90809518	Eh
Two Electron Energy	2878.74971919	Eh
Potential Energy	-2127.40654273	Eh
Kinetic Energy	1018.71481809	Eh
Virial Ratio	2.08832394
DLPNO-CCSD(T) CCSD Energy	-1113.41937325	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.61238649
T1 diagnostic	0.009617492

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-182.25216	184.11502	1.86285
y	-114.83970	116.09796	1.25826
z	5.25376	-5.07628	0.17747
μ [Debye]			5.73171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1108.69172464	Eh
Final Single Point Energy	-1113.61238649
Nuclear Repulsion	2463.46665134	Eh
DLPNO-CCSD(T) CCSD Energy	-1113.41937325	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.61238649

Report data

Creative Commons License

This HTML file

Creative Commons License