exo_THC_Ag_Iso1_7

Title:	exo_THC_Ag_Iso1_7
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280824
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_Iso1_7
O	-1.166581	-1.635212	1.752714
O	-0.150346	-0.978529	-2.927900
C	-2.493662	0.035906	0.728263
C	-2.115313	-0.413435	-0.693821
C	-2.538701	-1.162498	1.673329
C	-3.627702	1.049598	0.691477
C	-2.227695	0.800101	-1.665758
C	-0.740516	-1.046398	-0.570079
C	-3.021799	2.353849	0.133497
C	-1.980857	2.073611	-0.920649
C	-0.349832	-1.565294	0.686789
C	-3.426965	-2.311565	1.218941
C	-2.876179	-0.751761	3.095503
C	0.182933	-1.221600	-1.629667
C	0.950640	-2.018227	0.903943
C	1.887148	-1.996796	-0.113496
C	-0.944077	2.898593	-1.201896
C	1.483434	-1.632656	-1.396026
C	3.332375	-2.317856	0.148403
C	4.254950	-1.096934	0.017063
C	4.079424	0.002408	1.066069
C	2.905973	0.975835	0.888814
C	2.970195	2.142950	1.869736
H	-1.635847	0.604856	1.120039
H	-2.845580	-1.154198	-1.028944
H	-4.037060	1.237502	1.681988
H	-4.454002	0.698977	0.069708
H	-3.250405	0.832212	-2.047760
H	-1.563583	0.720141	-2.520677
H	-2.594417	2.954704	0.937778
H	-3.793390	2.969840	-0.337444
H	-4.446787	-1.961573	1.051071
H	-3.454791	-3.083207	1.986628
H	-3.063278	-2.773687	0.302182
H	-2.296827	0.119749	3.402994
H	-2.644618	-1.571181	3.774066
H	-3.936760	-0.522697	3.192403
H	1.209688	-2.360270	1.897300
H	-0.382986	2.771953	-2.125295
H	-0.826350	3.840796	-0.679074
H	2.155871	-1.705799	-2.240869
H	3.438901	-2.749617	1.145234
H	3.665498	-3.078550	-0.560594
H	4.156274	-0.668690	-0.985218
H	5.282468	-1.458209	0.084695
H	4.010249	-0.444577	2.062385
H	4.987592	0.610466	1.073523
H	1.975609	0.397104	1.062894
H	2.933482	1.349746	-0.148205
H	3.895281	2.704235	1.737229
H	2.142034	2.843747	1.743962
H	2.943626	1.783734	2.898889
H	-1.062876	-1.217129	-3.093139
Ag	0.502316	1.298049	-0.235678

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	1.453435
O1	C11	1.344680
O2	C14	1.362192
O2	H53	0.957572
C3	C4	1.538629
C3	C5	1.526876
C3	C6	1.521503
C3	H24	1.101381
C4	C7	1.558833
C4	C8	1.518559
C4	H25	1.092853
C5	C12	1.521787
C5	C13	1.518280
C6	C9	1.542573
C6	H27	1.091926
C6	H26	1.088115
C7	C10	1.495976
C7	H28	1.092196
C7	H29	1.085507
C8	C14	1.416397
C8	C11	1.414781
C9	C10	1.507752
C9	H31	1.093884
C9	H30	1.091123
C10	C17	1.354477
C11	C15	1.394106
C12	H32	1.091197
C12	H34	1.089161
C12	H33	1.088829
C13	H35	1.090747
C13	H37	1.089354
C13	H36	1.088815
C14	C18	1.383784
C15	C16	1.383000
C15	H38	1.082062
C16	C19	1.503447
C16	C18	1.393006
C17	Ag54	2.363762
C17	H39	1.087900
C17	H40	1.083951
C18	H41	1.082257
C19	C20	1.535918
C19	H43	1.091926
C19	H42	1.091530
C20	C21	1.529633
C20	H44	1.094393
C20	H45	1.091278
C21	C22	1.534916
C21	H46	1.094178
C21	H47	1.092959
C22	C23	1.525939
C22	H48	1.109419
C22	H49	1.102712
C23	H51	1.092148
C23	H52	1.090366
C23	H50	1.090130

Total SCF energy

	Value	Units
Total Energy	-1115.66306798	Eh
Nuclear Repulsion	2584.22484974	Eh
Electronic Energy	-3699.88791773	Eh
One Electron Energy	-6692.18002572	Eh
Two Electron Energy	2992.29210800	Eh
Potential Energy	-2136.19092285	Eh
Kinetic Energy	1020.52785487	Eh
Virial Ratio	2.09322157
Dispersion correction	-0.034735145	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-38.37839	37.48777	-0.89062
y	-80.68065	81.72723	1.04658
z	32.75459	-32.89012	-0.13554
μ [Debye]			3.50999

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.66306798	Eh
Final Single Point Energy	-1115.70500733
Nuclear Repulsion	2584.22484974	Eh
Zero point vibrational energy	0.47421386	Eh
Dispersion correction	-0.034735145	Eh


Total enthalpy	-1115.20530672	Eh
Final Gibbs free energy	-1115.28084534	Eh

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