CBC_Ag_Iso1_131

Title:	CBC_Ag_Iso1_131
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280739
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2Ag
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

54
CBC_Ag_Iso1_131
O	2.145026	-0.424243	-1.359379
O	1.347425	-3.930444	1.673848
C	3.355480	-0.028570	-0.654684
C	2.981202	0.973254	0.455300
C	3.984834	-1.242147	-0.017640
C	1.306316	-1.261247	-0.731575
C	4.246777	0.580063	-1.720006
C	2.169545	2.203698	0.006735
C	1.783081	-2.181622	0.199806
C	-0.966310	-2.109933	-0.482931
C	3.224166	-2.237573	0.422720
C	-2.425510	-2.046058	-0.847328
C	-0.056607	-1.216457	-1.091927
C	-3.087373	-0.748731	-0.368143
C	0.860676	-3.051205	0.786343
C	-0.499111	-2.999306	0.465286
C	-4.586554	-0.675739	-0.631388
C	0.916424	2.410128	0.826321
C	-5.194957	0.686736	-0.304648
C	-0.227155	3.054788	0.448187
C	-5.071533	1.092516	1.159718
C	-1.257351	3.460578	1.470974
C	-0.422497	3.647851	-0.921272
H	2.430555	0.421814	1.222141
H	3.911776	1.279586	0.934729
H	5.061158	-1.254330	0.096065
H	3.764946	1.431408	-2.199269
H	5.181557	0.918294	-1.273544
H	4.475342	-0.159022	-2.486021
H	1.925054	2.128896	-1.053092
H	2.777176	3.106722	0.108345
H	3.642712	-3.104569	0.913797
H	-2.536305	-2.130476	-1.931149
H	-2.947056	-2.897783	-0.408793
H	-0.327678	-0.682293	-1.999318
H	-2.614992	0.105420	-0.882631
H	-2.895808	-0.637017	0.705709
H	-1.187781	-3.680309	0.951943
H	-4.773292	-0.910355	-1.682549
H	-5.088662	-1.452723	-0.047186
H	1.019277	2.194059	1.888734
H	-6.250048	0.670426	-0.583273
H	-4.729918	1.448340	-0.939722
H	-4.030597	1.221780	1.466405
H	-5.582828	2.036177	1.348618
H	-5.514759	0.340780	1.815708
H	0.659453	-4.518793	1.989533
H	-1.197067	4.541270	1.620975
H	-2.271989	3.250264	1.130059
H	-1.099279	2.978679	2.434753
H	0.227861	3.216209	-1.678974
H	-1.458186	3.554080	-1.248659
H	-0.205097	4.717991	-0.871763
Ag	-0.466328	0.676229	0.152683

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	1.455456
O1	C6	1.340950
O2	C15	1.340765
O2	H47	0.958706
C3	C4	1.541363
C3	C7	1.516494
C3	C5	1.508204
C4	C8	1.540776
C4	H24	1.093318
C4	H25	1.090715
C5	C11	1.327933
C5	H26	1.082382
C6	C13	1.410468
C6	C9	1.393508
C7	H28	1.089744
C7	H27	1.089331
C7	H29	1.088700
C8	C18	1.511505
C8	H31	1.093157
C8	H30	1.090231
C9	C11	1.459297
C9	C15	1.396793
C10	C12	1.505367
C10	C13	1.413059
C10	C16	1.381439
C11	H32	1.080749
C12	C14	1.533212
C12	H33	1.092735
C12	H34	1.090761
C13	Ag54	2.301996
C13	H35	1.087276
C14	C17	1.523867
C14	H36	1.103366
C14	H37	1.096511
C15	C16	1.398139
C16	H38	1.083913
C17	C19	1.527498
C17	H40	1.094125
C17	H39	1.093094
C18	Ag54	2.317800
C18	C20	1.366142
C18	H41	1.089030
C19	C21	1.524552
C19	H43	1.095272
C19	H42	1.091382
C20	Ag54	2.408748
C20	C22	1.507336
C20	C23	1.505091
C21	H44	1.092847
C21	H46	1.091732
C21	H45	1.089771
C22	H48	1.092717
C22	H49	1.090846
C22	H50	1.089075
C23	H53	1.093121
C23	H52	1.090242
C23	H51	1.087839

Total SCF energy

	Value	Units
Total Energy	-1108.70779227	Eh
Nuclear Repulsion	2462.50608994	Eh
Electronic Energy	-3571.21388221	Eh
One Electron Energy	-6446.91957925	Eh
Two Electron Energy	2875.70569704	Eh
Potential Energy	-2127.30531926	Eh
Kinetic Energy	1018.59752699	Eh
Virial Ratio	2.08846503
DLPNO-CCSD(T) CCSD Energy	-1113.43900546	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.63371077
T1 diagnostic	0.010032972

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	12.21206	-12.74222	-0.53016
y	-27.51761	28.31190	0.79429
z	-10.45881	10.97430	0.51549
μ [Debye]			2.75839

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1108.70779227	Eh
Nuclear Repulsion	2462.50608994	Eh
DLPNO-CCSD(T) CCSD Energy	-1113.43900546	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.63371077

Report data

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