exo_THC_Ag_Iso3_3

Title:	exo_THC_Ag_Iso3_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280806
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_3
O	-1.150271	2.177360	-1.230992
O	0.148742	0.222288	2.924813
C	-2.553126	0.415040	-0.504040
C	-1.973621	0.430687	0.921107
C	-2.556034	1.819860	-1.098192
C	-3.788908	-0.469623	-0.575798
C	-2.136347	-0.977051	1.563523
C	-0.552668	0.942726	0.779205
C	-3.282686	-1.921843	-0.452707
C	-2.110009	-2.018238	0.490654
C	-0.241061	1.763763	-0.336235
C	-3.250196	2.878768	-0.254572
C	-3.081227	1.835878	-2.522318
C	0.475588	0.783759	1.736042
C	1.065154	2.180629	-0.580596
C	2.089633	1.836954	0.283083
C	-1.138767	-2.955655	0.392034
C	1.779166	1.183657	1.470880
C	3.523294	2.024217	-0.131502
C	3.855858	1.120940	-1.336373
C	3.381390	-0.327261	-1.213358
C	4.014814	-1.138594	-0.092230
C	3.322571	-2.474003	0.125813
H	-1.817594	-0.101368	-1.141400
H	-2.550469	1.122549	1.537234
H	-4.320763	-0.350788	-1.517688
H	-4.495983	-0.227604	0.220056
H	-3.117749	-1.013025	2.040664
H	-1.397980	-1.159243	2.335712
H	-3.014601	-2.319316	-1.432979
H	-4.066751	-2.573339	-0.056240
H	-4.281289	2.585336	-0.051249
H	-3.265388	3.827137	-0.789439
H	-2.744391	3.043496	0.695663
H	-4.165633	1.733183	-2.535316
H	-2.643489	1.031023	-3.114154
H	-2.826286	2.783848	-2.993428
H	1.255360	2.744351	-1.484399
H	-0.463090	-3.126906	1.226681
H	-1.178815	-3.719775	-0.375825
H	2.555835	0.973469	2.197803
H	3.711629	3.062188	-0.409373
H	4.181267	1.800497	0.708915
H	4.935949	1.131460	-1.499416
H	3.408719	1.553281	-2.233452
H	2.276561	-0.314509	-1.074199
H	3.539097	-0.838405	-2.165806
H	4.005634	-0.569823	0.839723
H	5.066362	-1.309935	-0.333843
H	2.286697	-2.326583	0.482052
H	3.279664	-3.065388	-0.790350
H	3.813307	-3.075858	0.889904
H	0.905220	0.241903	3.513594
Ag	0.389730	-1.229762	-0.288094

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	1.456575
O1	C11	1.341013
O2	C14	1.354716
O2	H53	0.958805
C3	C4	1.538543
C3	C5	1.525301
C3	C6	1.521491
C3	H24	1.101777
C4	C7	1.555926
C4	C8	1.517046
C4	H25	1.091347
C5	C12	1.521460
C5	C13	1.517965
C6	C9	1.542840
C6	H27	1.091747
C6	H26	1.088186
C7	C10	1.495263
C7	H28	1.091837
C7	H29	1.083815
C8	C11	1.419650
C8	C14	1.413548
C9	C10	1.508109
C9	H31	1.093797
C9	H30	1.091232
C10	C17	1.353435
C11	C15	1.392727
C12	H32	1.091144
C12	H34	1.089000
C12	H33	1.088906
C13	H36	1.090723
C13	H35	1.089335
C13	H37	1.088846
C14	C18	1.389081
C15	C16	1.383333
C15	H38	1.082045
C16	C19	1.504105
C16	C18	1.390701
C17	Ag54	2.403661
C17	H39	1.087429
C17	H40	1.084016
C18	H41	1.084348
C19	C20	1.542149
C19	H42	1.090902
C19	H43	1.090541
C20	C21	1.528901
C20	H44	1.092378
C20	H45	1.091606
C21	C22	1.521977
C21	H46	1.113631
C21	H47	1.092381
C22	C23	1.519888
C22	H49	1.092469
C22	H48	1.091843
C23	H50	1.105294
C23	H51	1.091298
C23	H52	1.089443

Total SCF energy

	Value	Units
Total Energy	-1115.66823721	Eh
Nuclear Repulsion	2593.67416495	Eh
Electronic Energy	-3709.34240217	Eh
One Electron Energy	-6711.40494416	Eh
Two Electron Energy	3002.06254200	Eh
Potential Energy	-2136.19704321	Eh
Kinetic Energy	1020.52880599	Eh
Virial Ratio	2.09322562
Dispersion correction	-0.035193297	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-27.93239	27.85282	-0.07956
y	81.71147	-82.71760	-1.00613
z	9.71087	-9.43187	0.27900
μ [Debye]			2.66159

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.66823721	Eh
Final Single Point Energy	-1115.70932409
Nuclear Repulsion	2593.67416495	Eh
Zero point vibrational energy	0.47406332	Eh
Dispersion correction	-0.035193297	Eh


Total enthalpy	-1115.209987	Eh
Final Gibbs free energy	-1115.28485681	Eh

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