CBN_Ag_54

Title:	CBN_Ag_54
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280627
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_54
O	-0.755182	-1.231987	-1.511884
O	-1.623305	2.708041	0.968029
C	-1.692450	-2.035959	-0.739936
C	-2.876671	-1.173219	-0.358002
C	-2.674913	0.185081	-0.086468
C	-1.308788	0.722542	-0.264846
C	-0.413501	-0.042940	-1.016674
C	-2.036690	-3.181215	-1.674079
C	-0.961204	-2.544152	0.502035
C	1.319008	1.685322	-0.911556
C	2.661794	2.240376	-1.327303
C	0.889610	0.407213	-1.340960
C	-4.149223	-1.709715	-0.234100
C	-0.823687	1.959155	0.193929
C	-3.772311	0.972617	0.264877
C	3.590474	2.661694	-0.163785
C	0.456769	2.423297	-0.124405
C	-5.047594	0.438742	0.383266
C	4.813462	1.774196	0.066605
C	-5.219884	-0.918691	0.139417
C	4.543469	0.331460	0.496990
C	-6.217925	1.309374	0.745013
C	5.799141	-0.420396	0.924208
H	-2.585269	-2.818661	-2.541508
H	-1.118725	-3.658794	-2.014639
H	-2.637292	-3.933037	-1.166021
H	-1.614364	-3.200919	1.074847
H	-0.072627	-3.112550	0.216061
H	-0.684998	-1.719233	1.165176
H	3.167104	1.518150	-1.972491
H	2.465118	3.108418	-1.958966
H	1.419839	-0.122193	-2.127139
H	-4.317944	-2.759702	-0.431478
H	-3.638210	2.026726	0.446152
H	3.013961	2.725222	0.764017
H	3.954052	3.672069	-0.350240
H	0.759591	3.399099	0.239260
H	5.426052	1.751415	-0.838947
H	5.431603	2.242191	0.836442
H	-6.203919	-1.362121	0.232976
H	4.097937	-0.213803	-0.354888
H	3.842544	0.351058	1.359512
H	-6.847328	1.491222	-0.127888
H	-6.841262	0.834865	1.502882
H	-5.892988	2.275161	1.128591
H	-1.190286	3.529734	1.206241
H	5.582839	-1.451761	1.201453
H	6.525400	-0.438695	0.111433
H	6.266022	0.067331	1.779745
Ag	2.002904	-0.561031	0.400671

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	1.456278
O1	C7	1.332596
O2	C14	1.341436
O2	H46	0.958869
C3	C9	1.528225
C3	C8	1.517477
C3	C4	1.514125
C4	C5	1.399791
C4	C13	1.386567
C5	C6	1.478844
C5	C15	1.395686
C6	C14	1.405350
C6	C7	1.397407
C7	C12	1.416297
C8	H25	1.089368
C8	H24	1.088493
C8	H26	1.088155
C9	H29	1.093863
C9	H28	1.092898
C9	H27	1.089070
C10	C11	1.511292
C10	C12	1.415038
C10	C17	1.381184
C11	C16	1.547168
C11	H30	1.092344
C11	H31	1.091410
C12	Ag50	2.282586
C12	H32	1.086044
C13	C20	1.382588
C13	H33	1.081618
C14	C17	1.398689
C15	C18	1.387583
C15	H34	1.077956
C16	C19	1.528539
C16	H35	1.094175
C16	H36	1.089868
C17	H37	1.084501
C18	C22	1.502843
C18	C20	1.389881
C19	C21	1.529580
C19	H38	1.093531
C19	H39	1.092596
C20	H40	1.083378
C21	C23	1.524636
C21	H42	1.111586
C21	H41	1.105218
C22	H43	1.091409
C22	H44	1.089988
C22	H45	1.088789
C23	H48	1.090133
C23	H49	1.089862
C23	H47	1.089663

Total SCF energy

	Value	Units
Total Energy	-1113.26799139	Eh
Nuclear Repulsion	2337.21155393	Eh
Electronic Energy	-3450.47954532	Eh
One Electron Energy	-6197.31529855	Eh
Two Electron Energy	2746.83575322	Eh
Potential Energy	-2131.47227071	Eh
Kinetic Energy	1018.20427932	Eh
Virial Ratio	2.09336409
Dispersion correction	-0.027235780	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-121.42684	123.55885	2.13201
y	43.76703	-43.35601	0.41102
z	-29.03343	29.73079	0.69735
μ [Debye]			5.79658

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.26799139	Eh
Final Single Point Energy	-1113.29522696
Nuclear Repulsion	2337.21155393	Eh
Zero point vibrational energy	0.42636751	Eh
Dispersion correction	-0.027235780	Eh


Total enthalpy	-1112.84426568	Eh
Final Gibbs free energy	-1112.91904239	Eh

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