CBG_Ag_88

Title:	CBG_Ag_88
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280650
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H32O2Ag
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

56
CBG_Ag_88
O	-0.020294	0.375232	2.614349
O	-0.841049	2.715019	-1.370443
C	-4.990790	-0.559409	0.329992
C	-3.698907	-1.123809	-0.272821
C	-6.222983	-1.414615	0.041529
C	-2.522771	-0.231649	0.009004
C	-6.157627	-2.852023	0.559078
C	-0.376496	1.525622	0.604799
C	0.682694	2.540948	1.005054
C	-1.782727	-0.393098	1.175258
C	-2.190404	0.796627	-0.863864
C	-0.737528	0.472018	1.470978
C	-1.147465	1.669272	-0.567803
C	2.883125	2.247661	-0.276996
C	4.204703	1.514126	-0.434841
C	2.066615	1.985118	0.755654
C	4.174266	0.001869	-0.180015
C	-5.923080	-2.961225	2.061001
C	2.619877	3.292097	-1.322047
C	3.286120	-0.754525	-1.139285
C	2.603715	-1.911711	-0.903549
C	2.046480	-2.721564	-2.045427
C	2.580601	-2.601000	0.434471
H	-4.857187	-0.440281	1.408611
H	-5.153392	0.447151	-0.064122
H	-3.503283	-2.117408	0.134715
H	-3.823467	-1.243271	-1.351794
H	-6.400709	-1.432109	-1.037806
H	-7.091259	-0.918450	0.483458
H	-5.382544	-3.408985	0.024289
H	-7.097514	-3.346822	0.306005
H	0.568663	2.763332	2.065766
H	0.513921	3.462852	0.456575
H	-2.033705	-1.187786	1.869445
H	-2.764229	0.940378	-1.772819
H	4.942770	1.968360	0.230486
H	4.576232	1.687758	-1.447460
H	2.398475	1.269149	1.505045
H	3.911948	-0.210554	0.856317
H	5.190618	-0.382329	-0.309514
H	-5.975066	-3.998318	2.392107
H	-4.942584	-2.576878	2.351849
H	-6.673574	-2.397423	2.618767
H	3.429848	4.025108	-1.311499
H	1.679548	3.817648	-1.186125
H	2.620282	2.846578	-2.319748
H	3.373404	-0.448677	-2.181428
H	-0.396591	-0.293237	3.189133
H	-1.476179	2.782896	-2.085181
H	2.048704	-2.170080	-2.984414
H	1.033693	-3.069124	-1.839698
H	2.662652	-3.614346	-2.177742
H	2.812440	-1.941299	1.267814
H	3.322834	-3.403360	0.430845
H	1.612860	-3.068718	0.616275
Ag	1.157182	0.051078	-0.637315

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	C12	1.353178
O1	H48	0.958555
O2	C13	1.353406
O2	H49	0.958565
C3	C4	1.533262
C3	C5	1.527379
C3	H24	1.093371
C3	H25	1.093128
C4	C6	1.502887
C4	H27	1.092689
C4	H26	1.091601
C5	C7	1.529140
C5	H28	1.094009
C5	H29	1.093336
C6	C10	1.390640
C6	C11	1.389143
C7	C18	1.524044
C7	H30	1.094056
C7	H31	1.091906
C8	C9	1.520847
C8	C12	1.410919
C8	C13	1.410682
C9	C16	1.512080
C9	H32	1.089756
C9	H33	1.085919
C10	C12	1.388639
C10	H34	1.084626
C11	C13	1.391720
C11	H35	1.084499
C14	C15	1.519723
C14	C19	1.500759
C14	C16	1.342380
C15	C17	1.533879
C15	H36	1.092580
C15	H37	1.092510
C16	H38	1.088269
C17	C20	1.510342
C17	H40	1.094235
C17	H39	1.089917
C18	H42	1.092560
C18	H43	1.091887
C18	H41	1.089906
C19	H46	1.092655
C19	H44	1.092460
C19	H45	1.085770
C20	Ag56	2.330954
C20	C21	1.363938
C20	H47	1.089598
C21	Ag56	2.452729
C21	C22	1.506738
C21	C23	1.505308
C22	H52	1.092811
C22	H51	1.090349
C22	H50	1.088961
C23	H54	1.093025
C23	H55	1.090108
C23	H53	1.087849

Total SCF energy

	Value	Units
Total Energy	-1116.87900629	Eh
Nuclear Repulsion	2437.94087475	Eh
Electronic Energy	-3554.81988103	Eh
One Electron Energy	-6402.47725039	Eh
Two Electron Energy	2847.65736935	Eh
Potential Energy	-2138.55310514	Eh
Kinetic Energy	1021.67409885	Eh
Virial Ratio	2.09318520
Dispersion correction	-0.030359105	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-97.00711	98.19313	1.18602
y	-16.20277	15.67776	-0.52500
z	38.49201	-39.06684	-0.57482
μ [Debye]			3.60603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1116.87900629	Eh
Final Single Point Energy	-1116.91997008
Nuclear Repulsion	2437.94087475	Eh
Zero point vibrational energy	0.49272091	Eh
Dispersion correction	-0.030359105	Eh


Total enthalpy	-1116.3982276	Eh
Final Gibbs free energy	-1116.48202955	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License