exo_THC_Ag_Iso2_35

Title:	exo_THC_Ag_Iso2_35
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280814
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_Iso2_35
O	-0.417406	0.348422	-2.678407
O	0.512725	-0.195148	1.952161
C	-2.250134	-0.464424	-1.370696
C	-1.349559	-0.513223	-0.137402
C	-1.800992	0.627420	-2.351124
C	-3.693818	-0.400921	-0.867972
C	-1.549082	-1.902670	0.510387
C	0.061241	-0.106277	-0.383641
C	-4.015889	-1.533139	0.130026
C	-2.924143	-1.866309	1.110770
C	0.466882	0.286288	-1.656738
C	-1.907332	2.042745	-1.792578
C	-2.528965	0.515619	-3.678015
C	0.978423	0.023467	0.651203
C	1.786780	0.639442	-1.904455
C	2.710337	0.673600	-0.870874
C	-3.144223	-2.109899	2.426807
C	2.288153	0.390449	0.429403
C	4.151485	1.002951	-1.146175
C	4.967096	-0.252081	-1.479107
C	6.446894	0.024128	-1.730626
C	6.733092	0.869720	-2.968054
C	8.224292	1.029166	-3.234692
H	-2.110524	-1.403434	-1.916318
H	-1.769778	0.243567	0.557959
H	-4.404321	-0.459479	-1.691845
H	-3.860488	0.562137	-0.377406
H	-0.788275	-2.141899	1.251705
H	-1.491161	-2.663058	-0.270638
H	-4.166160	-2.460885	-0.434878
H	-4.953813	-1.334272	0.647614
H	-1.365803	2.162194	-0.853454
H	-2.949679	2.314717	-1.627841
H	-1.486581	2.746655	-2.509163
H	-2.097746	1.212555	-4.395037
H	-3.585608	0.755926	-3.564271
H	-2.437074	-0.491372	-4.084675
H	2.070656	0.915361	-2.911763
H	-2.383495	-2.611231	3.022988
H	-4.142991	-2.066116	2.843141
H	2.986707	0.473064	1.255605
H	4.203658	1.710959	-1.974266
H	4.590914	1.499205	-0.277045
H	4.528967	-0.736924	-2.357108
H	4.865163	-0.964130	-0.655170
H	6.882270	0.509420	-0.850186
H	6.964600	-0.933788	-1.832499
H	6.281966	1.859847	-2.859313
H	6.251860	0.407716	-3.836073
H	8.408593	1.638754	-4.119363
H	8.725080	1.508694	-2.391298
H	8.700928	0.060044	-3.393572
H	1.252994	-0.104413	2.555461
Ag	-1.816269	-0.154370	2.784902

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	1.448884
O1	C11	1.352639
O2	C14	1.398985
O2	H53	0.959272
C3	C5	1.534631
C3	C6	1.530029
C3	C4	1.527884
C3	H24	1.094958
C4	C7	1.545963
C4	C8	1.488823
C4	H25	1.110334
C5	C12	1.525263
C5	C13	1.517591
C6	C9	1.543259
C6	H27	1.093579
C6	H26	1.089500
C7	C10	1.500858
C7	H29	1.091579
C7	H28	1.088857
C8	C11	1.392633
C8	C14	1.388869
C9	C10	1.504915
C9	H30	1.096545
C9	H31	1.089563
C10	C17	1.356365
C11	C15	1.388601
C12	H32	1.090631
C12	H33	1.089768
C12	H34	1.089043
C13	H37	1.089884
C13	H36	1.089578
C13	H35	1.088940
C14	C18	1.378138
C15	C16	1.386511
C15	H38	1.082306
C16	C19	1.503719
C16	C18	1.396114
C17	Ag54	2.390771
C17	H39	1.088794
C17	H40	1.082954
C18	H41	1.085086
C19	C20	1.533353
C19	H43	1.093047
C19	H42	1.090748
C20	C21	1.526223
C20	H44	1.094493
C20	H45	1.093744
C21	C22	1.525832
C21	H46	1.095552
C21	H47	1.093618
C22	C23	1.523219
C22	H49	1.094755
C22	H48	1.093476
C23	H51	1.091810
C23	H52	1.091614
C23	H50	1.090049

Total SCF energy

	Value	Units
Total Energy	-1115.66399841	Eh
Nuclear Repulsion	2374.68989222	Eh
Electronic Energy	-3490.35389063	Eh
One Electron Energy	-6275.27700118	Eh
Two Electron Energy	2784.92311055	Eh
Potential Energy	-2136.25187938	Eh
Kinetic Energy	1020.58788097	Eh
Virial Ratio	2.09315819
Dispersion correction	-0.029652120	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	150.66282	-153.13059	-2.46777
y	10.08280	-10.57441	-0.49162
z	-217.69498	220.17104	2.47606
μ [Debye]			8.97311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.66399841	Eh
Final Single Point Energy	-1115.69837451
Nuclear Repulsion	2374.68989222	Eh
Zero point vibrational energy	0.4743065	Eh
Dispersion correction	-0.029652120	Eh


Total enthalpy	-1115.19840342	Eh
Final Gibbs free energy	-1115.27520266	Eh

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