CBN_Ag_8

Title:	CBN_Ag_8
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280624
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H26O2Ag
Calculation type:	Geometry optimization
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

50
CBN_Ag_8
O	-0.651991	-1.105091	-1.369230
O	-1.694736	2.843511	1.036406
C	-1.539272	-1.941139	-0.576095
C	-2.759326	-1.130633	-0.191082
C	-2.622355	0.241460	0.051514
C	-1.285210	0.842026	-0.144698
C	-0.354094	0.103541	-0.885344
C	-1.839580	-3.114501	-1.490543
C	-0.771216	-2.401980	0.663656
C	1.296227	1.908712	-0.816579
C	2.626996	2.514387	-1.189020
C	0.931784	0.599755	-1.209526
C	-4.001907	-1.727066	-0.041004
C	-0.861208	2.111120	0.280950
C	-3.754120	0.980157	0.399799
C	3.701617	2.351159	-0.095270
C	0.395051	2.626421	-0.056015
C	-5.000029	0.386205	0.543226
C	4.477235	1.030044	-0.157561
C	-5.106859	-0.982801	0.329200
C	5.032651	0.561034	1.186861
C	-6.208417	1.205413	0.899745
C	3.971680	-0.043021	2.102457
H	-0.904021	-3.552464	-1.836415
H	-2.398769	-3.886871	-0.966363
H	-2.414093	-2.788794	-2.355729
H	0.142598	-2.928251	0.374261
H	-0.536958	-1.559250	1.323842
H	-1.383268	-3.086721	1.248931
H	2.984553	2.083024	-2.126052
H	2.470470	3.576649	-1.376830
H	1.497371	0.067048	-1.966865
H	-4.120434	-2.787841	-0.216035
H	-3.670590	2.042935	0.559125
H	3.223267	2.477162	0.881231
H	4.416427	3.170714	-0.176348
H	0.652068	3.626894	0.275554
H	3.849202	0.227866	-0.577043
H	5.291068	1.134051	-0.876799
H	-6.066376	-1.472732	0.443081
H	5.506881	1.400313	1.700282
H	5.815530	-0.180271	1.023394
H	-6.809452	0.708497	1.661180
H	-5.927490	2.187740	1.276009
H	-6.845468	1.352438	0.025799
H	-1.301545	3.692468	1.246234
H	3.605381	-1.007886	1.682575
H	4.357147	-0.325528	3.081464
H	3.152661	0.662855	2.305800
Ag	1.837322	-0.404928	0.644546

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	1.454409
O1	C7	1.335545
O2	C14	1.342341
O2	H46	0.958830
C3	C9	1.529466
C3	C8	1.517623
C3	C4	1.514492
C4	C5	1.400090
C4	C13	1.386457
C5	C6	1.478897
C5	C15	1.395660
C6	C14	1.404120
C6	C7	1.400319
C7	C12	1.415911
C8	H24	1.089362
C8	H26	1.088438
C8	H25	1.088123
C9	H28	1.095863
C9	H27	1.093511
C9	H29	1.089048
C10	C11	1.508808
C10	C12	1.414424
C10	C17	1.380464
C11	C16	1.541993
C11	H30	1.091765
C11	H31	1.090034
C12	Ag50	2.294988
C12	H32	1.085001
C13	C20	1.382715
C13	H33	1.081632
C14	C17	1.399024
C15	C18	1.387674
C15	H34	1.077896
C16	C19	1.533235
C16	H35	1.094646
C16	H36	1.090503
C17	H37	1.084870
C18	C22	1.502800
C18	C20	1.389747
C19	C21	1.528374
C19	H38	1.101762
C19	H39	1.091075
C20	H40	1.083362
C21	C23	1.526060
C21	H41	1.092192
C21	H42	1.090483
C22	H45	1.091436
C22	H43	1.089932
C22	H44	1.088789
C23	H47	1.114199
C23	H49	1.100182
C23	H48	1.089426

Total SCF energy

	Value	Units
Total Energy	-1113.27437400	Eh
Nuclear Repulsion	2372.84178710	Eh
Electronic Energy	-3486.11616110	Eh
One Electron Energy	-6268.31063960	Eh
Two Electron Energy	2782.19447850	Eh
Potential Energy	-2131.45802365	Eh
Kinetic Energy	1018.18364965	Eh
Virial Ratio	2.09339251
Dispersion correction	-0.027421909	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-116.74950	118.86772	2.11822
y	37.45807	-37.01502	0.44305
z	-29.70980	30.62266	0.91285
μ [Debye]			5.96996

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.274374	Eh
Final Single Point Energy	-1113.30179634
Nuclear Repulsion	2372.8417871	Eh
Zero point vibrational energy	0.42633467	Eh
Dispersion correction	-0.027421909	Eh


Total enthalpy	-1112.85117718	Eh
Final Gibbs free energy	-1112.92500459	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License