exo_THC_Ag_Iso3_4

Title:	exo_THC_Ag_Iso3_4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280805
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
exo_THC_Ag_Iso3_4
O	-1.044497	1.858858	-1.284553
O	0.008964	0.286391	3.100203
C	-2.549924	0.240312	-0.439265
C	-2.014755	0.370714	0.997629
C	-2.468498	1.576857	-1.169581
C	-3.822338	-0.593330	-0.467280
C	-2.255405	-0.960606	1.764496
C	-0.569654	0.818674	0.864588
C	-3.389071	-2.047935	-0.184081
C	-2.240550	-2.096815	0.792324
C	-0.192785	1.535346	-0.299957
C	-3.140844	2.743090	-0.460751
C	-2.944324	1.472252	-2.607106
C	0.405292	0.755225	1.892326
C	1.122205	1.963260	-0.494224
C	2.085218	1.750786	0.472049
C	-1.295358	-3.064004	0.800271
C	1.708962	1.170921	1.683565
C	3.536636	2.041381	0.208242
C	4.282633	0.743284	-0.141118
C	3.886417	0.141186	-1.495071
C	3.944112	-1.384399	-1.527888
C	2.741908	-2.042100	-0.846794
H	-1.821275	-0.367807	-1.000580
H	-2.582620	1.141016	1.522713
H	-4.319260	-0.545588	-1.434230
H	-4.540885	-0.242602	0.276024
H	-3.249803	-0.913135	2.212714
H	-1.545659	-1.098117	2.571575
H	-3.121828	-2.556902	-1.111566
H	-4.211766	-2.616681	0.258370
H	-3.092719	3.634185	-1.084721
H	-2.661665	2.977683	0.488675
H	-4.191007	2.515766	-0.271200
H	-4.031111	1.413971	-2.651265
H	-2.523642	0.594720	-3.099784
H	-2.630769	2.356812	-3.159228
H	1.356982	2.472086	-1.419409
H	-0.631865	-3.169936	1.655042
H	-1.338230	-3.893264	0.103463
H	2.436318	1.058868	2.480649
H	3.634622	2.760948	-0.606245
H	3.990248	2.492772	1.092093
H	4.100111	0.021353	0.661129
H	5.356956	0.932996	-0.129419
H	2.872553	0.452252	-1.765940
H	4.536108	0.548020	-2.271349
H	4.857868	-1.734942	-1.042187
H	3.990071	-1.734816	-2.559838
H	2.627110	-1.656390	0.177364
H	1.846015	-1.835072	-1.468168
H	2.838806	-3.124506	-0.783192
H	0.725456	0.367183	3.732140
Ag	0.250566	-1.419501	-0.049100

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	1.456201
O1	C11	1.341455
O2	C14	1.354935
O2	H53	0.958766
C3	C4	1.538855
C3	C5	1.525236
C3	C6	1.521441
C3	H24	1.102639
C4	C7	1.555124
C4	C8	1.518777
C4	H25	1.091581
C5	C12	1.521377
C5	C13	1.517838
C6	C9	1.543955
C6	H27	1.091705
C6	H26	1.088211
C7	C10	1.495430
C7	H28	1.091778
C7	H29	1.083524
C8	C11	1.418384
C8	C14	1.418024
C9	C10	1.508263
C9	H31	1.093646
C9	H30	1.091190
C10	C17	1.352370
C11	C15	1.396441
C12	H34	1.091077
C12	H33	1.089062
C12	H32	1.088901
C13	H36	1.090765
C13	H35	1.089244
C13	H37	1.088853
C14	C18	1.384175
C15	C16	1.380660
C15	H38	1.081661
C16	C19	1.503547
C16	C18	1.394842
C17	Ag54	2.411577
C17	H39	1.087234
C17	H40	1.083998
C18	H41	1.084871
C19	C20	1.537407
C19	H42	1.091223
C19	H43	1.091197
C20	C21	1.533851
C20	H44	1.094577
C20	H45	1.091008
C21	C22	1.527028
C21	H46	1.094556
C21	H47	1.090972
C22	C23	1.530279
C22	H48	1.092582
C22	H49	1.090791
C23	H51	1.109770
C23	H50	1.100386
C23	H52	1.088594

Total SCF energy

	Value	Units
Total Energy	-1115.66745935	Eh
Nuclear Repulsion	2590.16724128	Eh
Electronic Energy	-3705.83470063	Eh
One Electron Energy	-6704.38018748	Eh
Two Electron Energy	2998.54548685	Eh
Potential Energy	-2136.22069335	Eh
Kinetic Energy	1020.55323399	Eh
Virial Ratio	2.09319869
Dispersion correction	-0.034613369	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-20.36435	20.21720	-0.14715
y	88.76246	-89.75219	-0.98973
z	-4.18952	4.54898	0.35946
μ [Debye]			2.70248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.66745935	Eh
Final Single Point Energy	-1115.71187728
Nuclear Repulsion	2590.16724128	Eh
Zero point vibrational energy	0.4748198	Eh
Dispersion correction	-0.034613369	Eh


Total enthalpy	-1115.21189939	Eh
Final Gibbs free energy	-1115.28652197	Eh

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