exo_THC_Ag_Iso3_11

Title:	exo_THC_Ag_Iso3_11
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280782
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2Ag
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

54
exo_THC_Ag_Iso3_11
O	-1.009686	1.994176	-1.170797
O	0.229206	0.109454	3.044762
C	-2.480347	0.317050	-0.377029
C	-1.887226	0.355169	1.042488
C	-2.425906	1.698056	-1.022449
C	-3.759847	-0.505806	-0.404814
C	-2.113059	-1.018049	1.738790
C	-0.446129	0.811507	0.883538
C	-3.331891	-1.977395	-0.228320
C	-2.155236	-2.100301	0.706654
C	-0.117341	1.614097	-0.242156
C	-3.076626	2.812846	-0.216791
C	-2.954138	1.682912	-2.445622
C	0.567859	0.677286	1.861032
C	1.181602	2.065885	-0.453495
C	2.185306	1.790043	0.458074
C	-1.237964	-3.095247	0.636882
C	1.862109	1.120481	1.633935
C	3.610966	2.155999	0.151620
C	4.249690	1.249608	-0.913319
C	4.268053	-0.243947	-0.570339
C	3.043478	-1.036040	-1.027700
C	3.101507	-2.501501	-0.604253
H	-1.778239	-0.255118	-1.006066
H	-2.429944	1.094266	1.634760
H	-4.294365	-0.395571	-1.346211
H	-4.444978	-0.195591	0.386583
H	-3.088805	-0.986298	2.227842
H	-1.374799	-1.209878	2.508399
H	-3.098922	-2.428958	-1.194035
H	-4.145277	-2.567900	0.203025
H	-3.052237	3.742008	-0.784035
H	-2.565056	2.989394	0.728306
H	-4.119075	2.569483	-0.005590
H	-2.549582	0.840589	-3.008314
H	-2.662532	2.602158	-2.951082
H	-4.041715	1.623099	-2.454640
H	1.379399	2.639089	-1.349708
H	-0.558793	-3.268360	1.468008
H	-1.331859	-3.887016	-0.097596
H	2.621011	0.952429	2.390092
H	3.653756	3.189535	-0.196583
H	4.204555	2.105901	1.066473
H	5.274296	1.594128	-1.058721
H	3.743176	1.399041	-1.871224
H	5.140323	-0.707581	-1.037925
H	4.402586	-0.376237	0.508150
H	2.947844	-0.959755	-2.113246
H	2.145982	-0.526850	-0.617609
H	3.999830	-2.978824	-0.997506
H	3.133343	-2.602760	0.482780
H	2.253813	-3.084116	-0.981831
H	0.971988	0.151996	3.649439
Ag	0.271716	-1.442873	-0.162762

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	C5	1.454432
O1	C11	1.342801
O2	C14	1.355852
O2	H53	0.958733
C3	C4	1.538920
C3	C5	1.525355
C3	C6	1.521507
C3	H24	1.102733
C4	C7	1.556138
C4	C8	1.519957
C4	H25	1.091601
C5	C12	1.521604
C5	C13	1.518117
C6	C9	1.542683
C6	H27	1.091763
C6	H26	1.088159
C7	C10	1.496113
C7	H28	1.091907
C7	H29	1.083570
C8	C11	1.421070
C8	C14	1.414808
C9	C10	1.507912
C9	H31	1.093779
C9	H30	1.091233
C10	C17	1.355055
C11	C15	1.391413
C12	H34	1.091115
C12	H33	1.089074
C12	H32	1.088900
C13	H35	1.090778
C13	H37	1.089258
C13	H36	1.088824
C14	C18	1.386751
C15	C16	1.383643
C15	H38	1.082074
C16	C19	1.503444
C16	C18	1.391193
C17	Ag54	2.376742
C17	H39	1.087204
C17	H40	1.084054
C18	H41	1.084411
C19	C20	1.537403
C19	H43	1.091702
C19	H42	1.091455
C20	C21	1.532540
C20	H45	1.093832
C20	H44	1.090712
C21	C22	1.528455
C21	H47	1.094869
C21	H46	1.092908
C22	C23	1.526516
C22	H49	1.110382
C22	H48	1.092417
C23	H52	1.095715
C23	H51	1.092203
C23	H50	1.090628

Total SCF energy

	Value	Units
Total Energy	-1108.70091443	Eh
Nuclear Repulsion	2578.68592645	Eh
Electronic Energy	-3687.38684088	Eh
One Electron Energy	-6679.32762790	Eh
Two Electron Energy	2991.94078702	Eh
Potential Energy	-2127.45102414	Eh
Kinetic Energy	1018.75010971	Eh
Virial Ratio	2.08829526
DLPNO-CCSD(T) CCSD Energy	-1113.44352013	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.63818396
T1 diagnostic	0.009848395

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-18.13134	17.96144	-0.16990
y	91.64504	-92.69225	-1.04721
z	6.53699	-6.24546	0.29153
μ [Debye]			2.79658

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1108.70091443	Eh
Nuclear Repulsion	2578.68592645	Eh
DLPNO-CCSD(T) CCSD Energy	-1113.44352013	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.63818396

Report data

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