CBN_Ag_29

Title:	CBN_Ag_29
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280630
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H26O2Ag
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

50
CBN_Ag_29
O	-0.561528	-1.559557	-1.079062
O	-1.577735	2.992966	-0.159115
C	-1.956721	-1.811312	-1.455203
C	-2.854147	-1.106215	-0.458259
C	-2.444340	0.130434	0.044505
C	-1.133087	0.642652	-0.394016
C	-0.204429	-0.295361	-0.854083
C	-2.171234	-1.279211	-2.868438
C	-2.067430	-3.323596	-1.416336
C	1.529689	1.422266	-1.044784
C	2.930485	1.837012	-1.423381
C	1.148075	0.051809	-1.098753
C	-4.063886	-1.637504	-0.035714
C	-0.734999	1.987385	-0.414856
C	-3.226827	0.768217	1.010220
C	3.739431	2.553333	-0.330112
C	0.578524	2.362214	-0.720148
C	-4.442492	0.243480	1.428803
C	4.007735	1.711861	0.923453
C	-4.855941	-0.964824	0.877726
C	3.040058	1.967413	2.083077
C	-5.285813	0.954186	2.448925
C	3.068192	0.882605	3.154699
H	-3.191199	-1.494354	-3.185125
H	-2.030816	-0.199095	-2.916727
H	-1.481179	-1.757624	-3.563311
H	-1.945706	-3.700119	-0.401689
H	-3.032458	-3.650208	-1.799269
H	-1.294230	-3.757582	-2.048430
H	3.487149	0.957372	-1.754515
H	2.860003	2.498662	-2.289275
H	1.753110	-0.654132	-1.659596
H	-4.401073	-2.591594	-0.417922
H	-2.866561	1.665639	1.500862
H	3.241034	3.483872	-0.047512
H	4.687362	2.847889	-0.780424
H	0.812885	3.418571	-0.717708
H	3.997267	0.643947	0.643380
H	5.026005	1.881671	1.277417
H	-5.799894	-1.398299	1.184936
H	2.019916	2.102807	1.709134
H	3.298299	2.919544	2.551090
H	-6.167991	1.393060	1.979824
H	-5.635260	0.265530	3.217852
H	-4.734403	1.756582	2.936994
H	-2.483379	2.674866	-0.099936
H	2.795054	-0.136878	2.783966
H	4.068041	0.743855	3.567104
H	2.382251	1.091786	3.973604
Ag	1.857780	-0.504207	0.976694

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	C3	1.466774
O1	C7	1.332789
O2	C14	1.336713
O2	H46	0.961707
C3	C8	1.525248
C3	C9	1.516829
C3	C4	1.515398
C4	C5	1.396429
C4	C13	1.387184
C5	C6	1.474467
C5	C15	1.397018
C6	C14	1.402574
C6	C7	1.397833
C7	C12	1.417624
C8	H25	1.090275
C8	H26	1.089910
C8	H24	1.089452
C9	H27	1.089080
C9	H29	1.088910
C9	H28	1.088390
C10	C11	1.509165
C10	C12	1.423620
C10	C17	1.376083
C11	C16	1.537123
C11	H30	1.092379
C11	H31	1.092026
C12	Ag50	2.262811
C12	H32	1.085802
C13	C20	1.383554
C13	H33	1.081696
C14	C17	1.399658
C15	C18	1.388669
C15	H34	1.084383
C16	C19	1.533456
C16	H35	1.092779
C16	H36	1.090008
C17	H37	1.082045
C18	C22	1.502312
C18	C20	1.390908
C19	C21	1.531807
C19	H38	1.104079
C19	H39	1.091329
C20	H40	1.083202
C21	C23	1.525114
C21	H41	1.094922
C21	H42	1.091915
C22	H43	1.091286
C22	H44	1.089775
C22	H45	1.089084
C23	H47	1.118657
C23	H48	1.090425
C23	H49	1.088521

Total SCF energy

	Value	Units
Total Energy	-1113.27278864	Eh
Nuclear Repulsion	2371.65730333	Eh
Electronic Energy	-3484.93009198	Eh
One Electron Energy	-6265.72640174	Eh
Two Electron Energy	2780.79630976	Eh
Potential Energy	-2131.46467732	Eh
Kinetic Energy	1018.19188868	Eh
Virial Ratio	2.09338210
Dispersion correction	-0.027899517	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-129.18107	130.12901	0.94794
y	50.02287	-50.08552	-0.06265
z	-50.70509	51.34722	0.64213
μ [Debye]			2.91461

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.27278864	Eh
Final Single Point Energy	-1113.30068841
Nuclear Repulsion	2371.65730333	Eh
Zero point vibrational energy	0.42659814	Eh
Dispersion correction	-0.027899517	Eh


Total enthalpy	-1112.84891872	Eh
Final Gibbs free energy	-1112.92441335	Eh

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