CBN_Ag_20

Title:	CBN_Ag_20
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280633
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_20
O	-0.655458	-1.136999	1.350020
O	-1.610050	2.708025	-1.306557
C	-1.573953	-1.968172	0.579510
C	-2.806367	-1.148700	0.249659
C	-2.655566	0.220591	0.019327
C	-1.295427	0.784215	0.108132
C	-0.355332	0.062967	0.845757
C	-0.856288	-2.426873	-0.688946
C	-1.851176	-3.142661	1.499356
C	1.278794	1.876599	0.669241
C	2.589589	2.529413	1.040279
C	0.931643	0.578095	1.131432
C	-4.073163	-1.710196	0.181917
C	-0.864582	1.997506	-0.451685
C	-3.795835	1.003195	-0.182343
C	3.676075	2.407081	-0.047283
C	0.388924	2.538754	-0.152612
C	-5.064995	0.445252	-0.251699
C	4.522998	1.130723	0.042185
C	-5.183223	-0.931058	-0.088631
C	5.080000	0.643226	-1.295037
C	-6.279822	1.299950	-0.475637
C	4.033863	-0.032846	-2.176508
H	0.065056	-2.956583	-0.434278
H	-1.494241	-3.109549	-1.248598
H	-0.636669	-1.585841	-1.352581
H	-0.907897	-3.594115	1.803776
H	-2.385496	-2.816783	2.389963
H	-2.440257	-3.904844	0.992827
H	2.389445	3.585041	1.223433
H	2.959329	2.115823	1.980647
H	1.500784	0.097683	1.920879
H	-4.207156	-2.770367	0.349900
H	-3.720244	2.084014	-0.217211
H	4.344681	3.265504	0.021987
H	3.196878	2.491520	-1.027482
H	0.630956	3.507265	-0.570724
H	5.342490	1.301041	0.742039
H	3.947520	0.310577	0.502791
H	-6.160516	-1.395194	-0.141631
H	5.895838	-0.058764	-1.119334
H	5.511129	1.485109	-1.841068
H	-6.024041	2.357183	-0.524746
H	-6.775973	1.029746	-1.408805
H	-7.003698	1.165013	0.328415
H	-2.412428	2.232436	-1.538832
H	3.705178	-0.994896	-1.718191
H	3.188729	0.634140	-2.400386
H	4.422229	-0.340756	-3.146726
Ag	1.961937	-0.408352	-0.645734

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	1.458824
O1	C7	1.335768
O2	C14	1.338419
O2	H46	0.961222
C3	C8	1.527884
C3	C9	1.517364
C3	C4	1.516305
C4	C5	1.396693
C4	C13	1.387314
C5	C6	1.474970
C5	C15	1.397624
C6	C14	1.403958
C6	C7	1.395732
C7	C12	1.415370
C8	H26	1.093608
C8	H24	1.092851
C8	H25	1.089147
C9	H27	1.089154
C9	H28	1.088520
C9	H29	1.088352
C10	C11	1.510635
C10	C12	1.421354
C10	C17	1.380493
C11	C16	1.542144
C11	H31	1.091813
C11	H30	1.089933
C12	Ag50	2.278794
C12	H32	1.085331
C13	C20	1.382926
C13	H33	1.081728
C14	C17	1.397738
C15	C18	1.388120
C15	H34	1.084020
C16	C19	1.534397
C16	H36	1.094326
C16	H35	1.090285
C17	H37	1.082317
C18	C22	1.502152
C18	C20	1.390970
C19	C21	1.528420
C19	H39	1.102711
C19	H38	1.091041
C20	H40	1.083205
C21	C23	1.525932
C21	H42	1.092149
C21	H41	1.090529
C22	H44	1.090861
C22	H45	1.090277
C22	H43	1.088842
C23	H47	1.115181
C23	H48	1.099656
C23	H49	1.089477

Total SCF energy

	Value	Units
Total Energy	-1113.27495603	Eh
Nuclear Repulsion	2367.91421996	Eh
Electronic Energy	-3481.18917599	Eh
One Electron Energy	-6258.00274222	Eh
Two Electron Energy	2776.81356623	Eh
Potential Energy	-2131.44440015	Eh
Kinetic Energy	1018.16944412	Eh
Virial Ratio	2.09340833
Dispersion correction	-0.027614213	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-125.79475	127.18636	1.39161
y	36.69638	-37.11574	-0.41937
z	29.71181	-30.52553	-0.81373
μ [Debye]			4.23391

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.27495603	Eh
Final Single Point Energy	-1113.30257022
Nuclear Repulsion	2367.91421996	Eh
Zero point vibrational energy	0.42670181	Eh
Dispersion correction	-0.027614213	Eh


Total enthalpy	-1112.85178256	Eh
Final Gibbs free energy	-1112.92512076	Eh

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