exo_THC_Ag_Iso2_9

Title:	exo_THC_Ag_Iso2_9
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280783
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_Iso2_9
O	-0.529613	1.257782	-2.557790
O	0.705448	-0.129238	1.818863
C	-2.107121	-0.179156	-1.473111
C	-1.155713	-0.328800	-0.286964
C	-1.924244	1.174300	-2.172853
C	-3.509299	-0.521251	-0.965752
C	-1.048461	-1.841291	0.013917
C	0.135223	0.397784	-0.431565
C	-3.556246	-1.893648	-0.261644
C	-2.372940	-2.221218	0.608697
C	0.397759	1.142884	-1.579600
C	-2.276241	2.374743	-1.300740
C	-2.678511	1.224253	-3.488766
C	1.056249	0.469106	0.603952
C	1.611643	1.795239	-1.740257
C	2.561463	1.771806	-0.728800
C	-2.475876	-2.803794	1.829350
C	2.260946	1.127149	0.470796
C	3.897709	2.436885	-0.930008
C	4.810747	1.653511	-1.880731
C	5.164992	0.257250	-1.385381
C	6.091732	-0.496001	-2.331979
C	6.433712	-1.894788	-1.837292
H	-1.815973	-0.921661	-2.223300
H	-1.679588	0.146411	0.568868
H	-4.235375	-0.528984	-1.778034
H	-3.834293	0.249918	-0.261829
H	-0.219447	-2.087953	0.675540
H	-0.882946	-2.373020	-0.924938
H	-3.553349	-2.676896	-1.029155
H	-4.487571	-2.010774	0.291638
H	-3.343152	2.390337	-1.079375
H	-2.031251	3.292932	-1.832601
H	-1.727742	2.380877	-0.358094
H	-2.427806	2.139068	-4.023569
H	-3.755102	1.213298	-3.321561
H	-2.410447	0.376860	-4.119488
H	1.788988	2.342340	-2.657150
H	-1.603959	-3.268751	2.286631
H	-3.442472	-3.059281	2.245502
H	2.972019	1.148896	1.289595
H	3.739773	3.440733	-1.329248
H	4.394550	2.557189	0.035360
H	5.726199	2.231162	-2.031193
H	4.331051	1.580696	-2.861496
H	5.636407	0.330171	-0.398270
H	4.249010	-0.326521	-1.243107
H	7.011309	0.079530	-2.471678
H	5.621749	-0.559238	-3.318018
H	5.533531	-2.502620	-1.721721
H	7.095452	-2.413295	-2.531063
H	6.934700	-1.858506	-0.867720
H	1.441659	-0.031089	2.426070
Ag	-1.537616	-0.763995	2.641375

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	1.449186
O1	C11	1.352803
O2	C14	1.398959
O2	H53	0.959344
C3	C5	1.534577
C3	C6	1.529884
C3	C4	1.527912
C3	H24	1.094927
C4	C7	1.545853
C4	C8	1.488405
C4	H25	1.110279
C5	C12	1.524974
C5	C13	1.517577
C6	C9	1.543193
C6	H27	1.093540
C6	H26	1.089517
C7	C10	1.500784
C7	H29	1.091595
C7	H28	1.088968
C8	C11	1.393587
C8	C14	1.387686
C9	C10	1.504995
C9	H30	1.096612
C9	H31	1.089590
C10	C17	1.356460
C11	C15	1.387405
C12	H34	1.090628
C12	H32	1.089745
C12	H33	1.089021
C13	H37	1.089836
C13	H36	1.089553
C13	H35	1.088923
C14	C18	1.379147
C15	C16	1.387715
C15	H38	1.082342
C16	C19	1.506110
C16	C18	1.394605
C17	Ag54	2.387571
C17	H39	1.088821
C17	H40	1.082942
C18	H41	1.084679
C19	C20	1.533358
C19	H43	1.092364
C19	H42	1.091809
C20	C21	1.523288
C20	H45	1.094217
C20	H44	1.092873
C21	C22	1.523903
C21	H46	1.096329
C21	H47	1.095470
C22	C23	1.522587
C22	H49	1.094146
C22	H48	1.093789
C23	H50	1.092311
C23	H52	1.091959
C23	H51	1.089985

Total SCF energy

	Value	Units
Total Energy	-1108.71116900	Eh
Nuclear Repulsion	2408.37939886	Eh
Electronic Energy	-3517.09056786	Eh
One Electron Energy	-6340.45179252	Eh
Two Electron Energy	2823.36122466	Eh
Potential Energy	-2127.49218813	Eh
Kinetic Energy	1018.78101913	Eh
Virial Ratio	2.08827231
DLPNO-CCSD(T) CCSD Energy	-1113.43230353	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.62462969
T1 diagnostic	0.009658033

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	124.67870	-126.76843	-2.08974
y	49.86135	-50.73090	-0.86955
z	-203.90144	206.37299	2.47155
μ [Debye]			8.51851

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1108.711169	Eh
Nuclear Repulsion	2408.37939886	Eh
DLPNO-CCSD(T) CCSD Energy	-1113.43230353	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.62462969

Report data

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