exo_THC_Ag_Iso2_22

Title:	exo_THC_Ag_Iso2_22
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280817
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2Ag
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

54
exo_THC_Ag_Iso2_22
O	-0.735759	1.500265	-2.524266
O	0.899721	-0.375265	1.526085
C	-2.237728	-0.011980	-1.434204
C	-1.173776	-0.308184	-0.378832
C	-2.084552	1.405352	-2.002397
C	-3.590034	-0.376102	-0.818056
C	-1.085854	-1.845775	-0.247444
C	0.118149	0.401901	-0.584015
C	-3.608682	-1.813244	-0.255660
C	-2.352467	-2.255842	0.445064
C	0.284099	1.261103	-1.668407
C	-2.302705	2.511024	-0.974799
C	-2.970803	1.615028	-3.216235
C	1.141995	0.344013	0.350848
C	1.494902	1.903184	-1.886763
C	2.540959	1.756037	-0.986933
C	-2.346059	-2.958961	1.604967
C	2.344483	0.992255	0.163820
C	3.869208	2.413328	-1.253337
C	4.685969	1.679338	-2.327720
C	5.014891	0.224029	-2.004645
C	5.922933	0.029463	-0.794744
C	6.230557	-1.437238	-0.523921
H	-2.050325	-0.675160	-2.285041
H	-1.590735	0.085229	0.571964
H	-4.396234	-0.283496	-1.545025
H	-3.815038	0.324135	-0.008764
H	-0.200888	-2.178905	0.292538
H	-1.037499	-2.279453	-1.248002
H	-3.712319	-2.512226	-1.094184
H	-4.480437	-1.966162	0.379835
H	-3.338530	2.523793	-0.636492
H	-2.087463	3.476354	-1.430635
H	-1.655642	2.404222	-0.103381
H	-2.798597	0.836081	-3.958737
H	-2.747712	2.577277	-3.674558
H	-4.023602	1.608806	-2.935631
H	1.594232	2.541974	-2.754852
H	-1.446478	-3.487296	1.916735
H	-3.271352	-3.234616	2.095500
H	3.132314	0.916842	0.905540
H	3.700163	3.440333	-1.582253
H	4.438934	2.475939	-0.324869
H	5.612493	2.236181	-2.489898
H	4.135822	1.719232	-3.271299
H	4.086554	-0.338715	-1.856317
H	5.495839	-0.223185	-2.878715
H	5.465031	0.470092	0.096209
H	6.855491	0.579124	-0.952524
H	5.314774	-2.001046	-0.330032
H	6.722973	-1.900191	-1.380797
H	6.885993	-1.558057	0.338922
H	1.698342	-0.360249	2.057494
Ag	-1.260358	-1.035787	2.515238

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	1.449344
O1	C11	1.352702
O2	C14	1.399014
O2	H53	0.959383
C3	C5	1.534645
C3	C6	1.530018
C3	C4	1.527593
C3	H24	1.094921
C4	C7	1.545697
C4	C8	1.488419
C4	H25	1.110244
C5	C12	1.525142
C5	C13	1.517500
C6	C9	1.543378
C6	H27	1.093578
C6	H26	1.089504
C7	C10	1.500677
C7	H29	1.091573
C7	H28	1.088908
C8	C11	1.393439
C8	C14	1.387653
C9	C10	1.504986
C9	H30	1.096558
C9	H31	1.089585
C10	C17	1.356389
C11	C15	1.387801
C12	H34	1.090627
C12	H32	1.089747
C12	H33	1.089026
C13	H35	1.089827
C13	H37	1.089570
C13	H36	1.088923
C14	C18	1.378831
C15	C16	1.387653
C15	H38	1.082357
C16	C19	1.505738
C16	C18	1.395062
C17	Ag54	2.388711
C17	H39	1.088845
C17	H40	1.082948
C18	H41	1.084672
C19	C20	1.536274
C19	H42	1.091559
C19	H43	1.091128
C20	C21	1.526595
C20	H44	1.093079
C20	H45	1.092975
C21	C22	1.525207
C21	H46	1.095669
C21	H47	1.093302
C22	C23	1.522889
C22	H48	1.094361
C22	H49	1.093932
C23	H50	1.092763
C23	H51	1.091346
C23	H52	1.090271

Total SCF energy

	Value	Units
Total Energy	-1115.66303203	Eh
Nuclear Repulsion	2427.62234139	Eh
Electronic Energy	-3543.28537342	Eh
One Electron Energy	-6380.81052301	Eh
Two Electron Energy	2837.52514959	Eh
Potential Energy	-2136.25336654	Eh
Kinetic Energy	1020.59033451	Eh
Virial Ratio	2.09315461
Dispersion correction	-0.031052996	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	104.91846	-106.75450	-1.83604
y	71.22202	-72.37670	-1.15468
z	-192.06374	194.07164	2.00790
μ [Debye]			7.51272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.66303203	Eh
Nuclear Repulsion	2427.62234139	Eh
Zero point vibrational energy	0.47461309	Eh
Dispersion correction	-0.031052996	Eh

Report data

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