CBD_Ag_Iso2_23

Title:	CBD_Ag_Iso2_23
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280705
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
CBD_Ag_Iso2_23
O	0.355490	1.704226	-0.421700
O	-1.244797	-2.166494	1.809470
C	1.248682	-1.204678	-1.094478
C	0.855717	-1.084792	0.392817
C	2.508724	-2.070926	-1.184754
C	3.696359	-1.433598	-0.467002
C	2.036640	-0.661888	1.243698
C	-0.410412	-0.292377	0.663156
C	3.340209	-0.824937	0.873630
C	0.113144	-1.719457	-1.950725
C	-0.662153	1.009814	0.236347
C	-1.461830	-0.907263	1.352485
C	4.471348	-0.662736	1.851686
C	-0.439737	-3.081778	-1.642579
C	-2.907474	1.004906	1.085166
C	-1.865994	1.654452	0.432228
C	-2.682338	-0.276977	1.555462
C	-4.249336	1.669733	1.233495
C	-0.362079	-0.976243	-2.941975
C	-4.996469	1.793056	-0.103510
C	-5.224334	0.472273	-0.834947
C	-6.118187	-0.518382	-0.096355
C	-6.319683	-1.812596	-0.873212
H	1.500793	-0.209623	-1.478764
H	0.631586	-2.098151	0.735088
H	2.762371	-2.249802	-2.229760
H	2.306427	-3.047561	-0.738392
H	4.177908	-0.680774	-1.099319
H	4.472160	-2.182114	-0.289260
H	1.820849	-0.407020	2.279580
H	4.821204	-1.654994	2.145779
H	4.172434	-0.131059	2.754139
H	5.325057	-0.153473	1.402778
H	-1.237085	-3.340350	-2.336161
H	0.329823	-3.852899	-1.717140
H	-0.846539	-3.130552	-0.630066
H	-2.000108	2.669773	0.073221
H	-3.470605	-0.803540	2.081934
H	-4.851290	1.110256	1.950315
H	-4.113930	2.667537	1.656372
H	-1.166911	-1.324875	-3.576391
H	0.041826	0.005909	-3.158330
H	-4.439865	2.469784	-0.757768
H	-5.956992	2.278207	0.087464
H	-5.671548	0.689793	-1.808662
H	-4.259399	-0.000793	-1.048805
H	-0.017657	2.490602	-0.824694
H	-2.034861	-2.503192	2.233951
H	-7.087100	-0.051103	0.102859
H	-5.691379	-0.752667	0.883349
H	-6.778700	-1.620781	-1.844670
H	-5.365555	-2.313163	-1.053974
H	-6.963827	-2.507797	-0.334622
Ag	2.499419	1.445936	0.415449

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	Ag54	2.316023
O1	C11	1.396722
O1	H47	0.959182
O2	C12	1.357056
O2	H48	0.957993
C3	C4	1.542997
C3	C5	1.531744
C3	C10	1.512482
C3	H24	1.096070
C4	C8	1.517922
C4	C7	1.515726
C4	H25	1.092831
C5	C6	1.527034
C5	H27	1.092693
C5	H26	1.090124
C6	C9	1.514795
C6	H28	1.094741
C6	H29	1.092582
C7	Ag54	2.311511
C7	C9	1.364854
C7	H30	1.088382
C8	C12	1.399550
C8	C11	1.393284
C9	C13	1.504120
C10	C14	1.502182
C10	C19	1.326944
C11	C16	1.379551
C12	C17	1.388560
C13	H31	1.092459
C13	H33	1.090727
C13	H32	1.089244
C14	H36	1.092268
C14	H35	1.091975
C14	H34	1.087970
C15	C18	1.504855
C15	C16	1.390294
C15	C17	1.383867
C16	H37	1.085242
C17	H38	1.084346
C18	C20	1.536554
C18	H40	1.092141
C18	H39	1.090502
C19	H42	1.083776
C19	H41	1.082489
C20	C21	1.526889
C20	H43	1.093537
C20	H44	1.092908
C21	C22	1.525086
C21	H46	1.095731
C21	H45	1.093360
C22	C23	1.522858
C22	H50	1.094018
C22	H49	1.093996
C23	H52	1.092521
C23	H51	1.091430
C23	H53	1.090094

Total SCF energy

	Value	Units
Total Energy	-1115.65037014	Eh
Nuclear Repulsion	2436.99768848	Eh
Electronic Energy	-3552.64805862	Eh
One Electron Energy	-6400.20307873	Eh
Two Electron Energy	2847.55502011	Eh
Potential Energy	-2136.22426039	Eh
Kinetic Energy	1020.57389024	Eh
Virial Ratio	2.09315982
Dispersion correction	-0.031079266	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-203.52751	205.59054	2.06302
y	-113.92125	114.83083	0.90957
z	-28.39152	28.94572	0.55420
μ [Debye]			5.90142

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.65037014	Eh
Final Single Point Energy	-1115.68917921
Nuclear Repulsion	2436.99768848	Eh
Zero point vibrational energy	0.47214783	Eh
Dispersion correction	-0.031079266	Eh


Total enthalpy	-1115.18988314	Eh
Final Gibbs free energy	-1115.26996078	Eh

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