exo_THC_Ag_Iso3_1

Title:	exo_THC_Ag_Iso3_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280807
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_1
O	-0.889552	1.789555	-1.341191
O	-0.092309	0.678922	3.216378
C	-2.421468	0.234116	-0.440252
C	-1.943549	0.447509	1.004568
C	-2.320241	1.528964	-1.241630
C	-3.674595	-0.628550	-0.464487
C	-2.125380	-0.872599	1.812106
C	-0.520078	0.955618	0.911691
C	-3.213377	-2.059414	-0.105633
C	-2.068496	-2.036425	0.875819
C	-0.081736	1.545871	-0.297122
C	-2.997176	2.735614	-0.609770
C	-2.765907	1.347975	-2.680524
C	0.387226	1.013147	1.994748
C	1.257396	1.902778	-0.476360
C	2.165350	1.768153	0.554904
C	-1.086625	-2.967835	0.913680
C	1.706968	1.385664	1.815412
C	3.641702	1.879795	0.290437
C	4.319217	0.498032	0.407992
C	3.563607	-0.650756	-0.261195
C	3.409041	-0.555565	-1.773766
C	2.350411	-1.506671	-2.309306
H	-1.665002	-0.390108	-0.944532
H	-2.573710	1.199863	1.482761
H	-4.147926	-0.636715	-1.444313
H	-4.419068	-0.263085	0.245376
H	-3.117163	-0.856135	2.268459
H	-1.403605	-0.955249	2.616910
H	-2.931368	-2.609253	-1.004904
H	-4.026189	-2.621891	0.362424
H	-4.053671	2.526349	-0.435314
H	-2.925245	3.593511	-1.276433
H	-2.539595	3.012670	0.338897
H	-2.438409	2.200545	-3.273394
H	-3.851695	1.288682	-2.743836
H	-2.337393	0.444210	-3.115912
H	1.558015	2.274977	-1.446562
H	-0.424583	-3.023871	1.774330
H	-1.104262	-3.823368	0.247924
H	2.391329	1.345706	2.655874
H	3.800096	2.300311	-0.702765
H	4.113400	2.563329	0.998217
H	4.443329	0.253187	1.464899
H	5.327173	0.561614	-0.007974
H	4.045399	-1.596828	-0.003904
H	2.556060	-0.702716	0.203476
H	4.368500	-0.781629	-2.243961
H	3.155359	0.463440	-2.069613
H	2.512168	-2.532741	-1.972797
H	1.338021	-1.175707	-1.995055
H	2.306131	-1.517360	-3.397835
H	0.586418	0.806642	3.881318
Ag	0.397651	-1.345401	-0.038835

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	1.457632
O1	C11	1.342397
O2	C14	1.354267
O2	H53	0.958712
C3	C4	1.536700
C3	C5	1.526134
C3	C6	1.521548
C3	H24	1.102812
C4	C7	1.558161
C4	C8	1.514289
C4	H25	1.091700
C5	C12	1.521017
C5	C13	1.517165
C6	C9	1.545597
C6	H27	1.091655
C6	H26	1.088195
C7	C10	1.494778
C7	H28	1.091862
C7	H29	1.084205
C8	C11	1.414840
C8	C14	1.414045
C9	C10	1.508154
C9	H31	1.093673
C9	H30	1.091119
C10	C17	1.353894
C11	C15	1.397420
C12	H32	1.091058
C12	H34	1.089087
C12	H33	1.088853
C13	H37	1.090861
C13	H36	1.089247
C13	H35	1.088864
C14	C18	1.382986
C15	C16	1.380583
C15	H38	1.081756
C16	C19	1.504002
C16	C18	1.394737
C17	Ag54	2.396383
C17	H39	1.087271
C17	H40	1.084195
C18	H41	1.084584
C19	C20	1.543410
C19	H43	1.091178
C19	H42	1.090125
C20	C21	1.529206
C20	H45	1.092266
C20	H44	1.091973
C21	C22	1.523425
C21	H47	1.110752
C21	H46	1.092417
C22	C23	1.520560
C22	H48	1.092131
C22	H49	1.090986
C23	H51	1.110506
C23	H50	1.091890
C23	H52	1.089482

Total SCF energy

	Value	Units
Total Energy	-1115.66877855	Eh
Nuclear Repulsion	2608.03546596	Eh
Electronic Energy	-3723.70424452	Eh
One Electron Energy	-6740.06744937	Eh
Two Electron Energy	3016.36320485	Eh
Potential Energy	-2136.20688287	Eh
Kinetic Energy	1020.53810432	Eh
Virial Ratio	2.09321619
Dispersion correction	-0.035567312	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-27.89372	27.76383	-0.12989
y	87.07996	-88.03867	-0.95871
z	-4.99735	5.30497	0.30763
μ [Debye]			2.58043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.66877855	Eh
Final Single Point Energy	-1115.71089092
Nuclear Repulsion	2608.03546596	Eh
Zero point vibrational energy	0.47428026	Eh
Dispersion correction	-0.035567312	Eh


Total enthalpy	-1115.2115033	Eh
Final Gibbs free energy	-1115.28591543	Eh

Report data

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