exo_THC_Ag_Iso1_3

Title:	exo_THC_Ag_Iso1_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280827
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_3
O	-0.759649	1.416274	0.955929
O	-0.348387	-0.942719	-3.121660
C	-2.804053	1.275920	-0.293301
C	-2.165688	0.368231	-1.355998
C	-2.176095	1.080407	1.085903
C	-4.324853	1.141139	-0.336150
C	-2.636777	0.864647	-2.737593
C	-0.662716	0.323941	-1.179176
C	-4.858022	1.545011	-1.713225
C	-4.140536	0.816010	-2.814458
C	-0.068360	0.878229	-0.047756
C	-2.271428	-0.343193	1.620105
C	-2.688089	2.077874	2.108180
C	0.208097	-0.273412	-2.102028
C	1.347932	0.917610	0.115188
C	2.190584	0.420943	-0.909805
C	-4.773789	0.148536	-3.768547
C	1.601318	-0.205718	-1.986704
C	3.687774	0.598938	-0.825055
C	4.507401	-0.694064	-0.958965
C	4.189146	-1.774411	0.071871
C	4.554150	-1.414348	1.512860
C	3.870254	-2.293759	2.553093
H	-2.558749	2.310179	-0.566755
H	-2.554260	-0.649891	-1.234308
H	-4.787515	1.767866	0.426452
H	-4.612804	0.107483	-0.123590
H	-2.210649	0.270644	-3.538826
H	-2.289217	1.895592	-2.869744
H	-4.705105	2.622330	-1.841671
H	-5.931487	1.367433	-1.773063
H	-1.822766	-1.069831	0.940941
H	-3.313700	-0.627054	1.759310
H	-1.777856	-0.411334	2.590835
H	-2.066510	2.044320	3.002550
H	-3.710263	1.843241	2.398925
H	-2.661815	3.091433	1.708564
H	1.738273	1.621636	0.846234
H	-4.233240	-0.372537	-4.549202
H	-5.855475	0.109783	-3.808988
H	2.212883	-0.637222	-2.770905
H	3.990042	1.280682	-1.622803
H	3.933520	1.108918	0.108022
H	5.565215	-0.430141	-0.893388
H	4.366982	-1.110109	-1.958298
H	3.117813	-2.028951	-0.000995
H	4.700221	-2.698675	-0.205422
H	4.330735	-0.362627	1.719215
H	5.634867	-1.505762	1.638839
H	4.075424	-3.352731	2.392450
H	4.163077	-2.034220	3.568880
H	2.754036	-2.226545	2.540888
H	0.324710	-1.297647	-3.705294
Ag	1.581307	-0.887321	1.459488

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	1.461513
O1	C11	1.332200
O2	C14	1.340633
O2	H53	0.958990
C3	C4	1.536468
C3	C5	1.527992
C3	C6	1.527362
C3	H24	1.097562
C4	C7	1.541804
C4	C8	1.513986
C4	H25	1.096526
C5	C12	1.523515
C5	C13	1.517277
C6	C9	1.530920
C6	H27	1.093866
C6	H26	1.090140
C7	C10	1.506508
C7	H29	1.095951
C7	H28	1.084619
C8	C14	1.402427
C8	C11	1.393056
C9	C10	1.502978
C9	H30	1.095672
C9	H31	1.089698
C10	C17	1.325450
C11	C15	1.426178
C12	H34	1.091134
C12	H32	1.091130
C12	H33	1.089168
C13	H37	1.089810
C13	H35	1.089672
C13	H36	1.088313
C14	C18	1.399624
C15	Ag54	2.262605
C15	C16	1.416810
C15	H38	1.087404
C16	C19	1.510113
C16	C18	1.378278
C17	H40	1.083135
C17	H39	1.083112
C18	H41	1.084057
C19	C20	1.536742
C19	H42	1.092036
C19	H43	1.091377
C20	C21	1.526781
C20	H44	1.092212
C20	H45	1.091548
C21	C22	1.529484
C21	H46	1.103564
C21	H47	1.091949
C22	C23	1.524192
C22	H48	1.094812
C22	H49	1.091868
C23	H52	1.118306
C23	H50	1.090561
C23	H51	1.088544

Total SCF energy

	Value	Units
Total Energy	-1115.66026989	Eh
Nuclear Repulsion	2476.16438740	Eh
Electronic Energy	-3591.82465729	Eh
One Electron Energy	-6477.15070821	Eh
Two Electron Energy	2885.32605092	Eh
Potential Energy	-2136.28635482	Eh
Kinetic Energy	1020.62608493	Eh
Virial Ratio	2.09311362
Dispersion correction	-0.031799643	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-102.86207	104.97549	2.11341
y	57.12899	-58.22221	-1.09322
z	-104.10011	104.87534	0.77524
μ [Debye]			6.36092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.66026989	Eh
Final Single Point Energy	-1115.705228
Nuclear Repulsion	2476.1643874	Eh
Zero point vibrational energy	0.47423003	Eh
Dispersion correction	-0.031799643	Eh


Total enthalpy	-1115.20565298	Eh
Final Gibbs free energy	-1115.2811598	Eh

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