CBG_Ag_5

Title:	CBG_Ag_5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280653
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H32O2Ag
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

56
CBG_Ag_5
O	0.459821	1.410217	-2.276397
O	-1.812271	3.085049	1.554025
C	-3.712875	-1.704895	-0.744757
C	-3.978986	-0.285001	-1.269650
C	-3.470612	-1.814409	0.764720
C	-2.850076	0.665975	-0.986451
C	-2.018005	-1.641963	1.209764
C	-0.624872	2.255662	-0.282314
C	0.613531	2.975734	0.201259
C	-1.695819	0.636442	-1.764080
C	-2.912263	1.529403	0.096621
C	-0.613862	1.447498	-1.433953
C	-1.810780	2.296395	0.455312
C	2.653454	1.481680	0.643415
C	3.342059	0.484273	1.543088
C	1.465661	2.006158	0.985756
C	3.558820	-0.889377	0.887856
C	-1.821604	-1.823338	2.708510
C	3.417393	1.865598	-0.595502
C	2.319377	-1.736920	0.745759
C	1.885510	-2.379509	-0.374668
C	0.907835	-3.520389	-0.278654
C	2.502926	-2.201146	-1.734656
H	-4.576963	-2.314890	-1.012187
H	-2.862750	-2.136910	-1.283162
H	-4.155952	-0.334129	-2.345481
H	-4.896202	0.095933	-0.816628
H	-3.799214	-2.800395	1.102418
H	-4.101092	-1.094330	1.296265
H	-1.672598	-0.635709	0.923954
H	-1.410215	-2.370085	0.664676
H	0.315200	3.800907	0.845247
H	1.165903	3.425591	-0.624951
H	-1.639259	0.034106	-2.661939
H	-3.813157	1.575617	0.698297
H	2.779772	0.365489	2.471930
H	4.320005	0.887237	1.817297
H	1.044339	1.729450	1.951119
H	4.246543	-1.460474	1.516947
H	4.064112	-0.771418	-0.069957
H	-2.394846	-1.085063	3.271214
H	-2.151813	-2.811956	3.029971
H	-0.773973	-1.714925	2.996782
H	3.069174	2.796641	-1.037299
H	3.367371	1.089231	-1.361898
H	4.472341	2.001008	-0.353924
H	1.878523	-2.059780	1.688561
H	1.041061	2.155440	-2.116517
H	-2.677668	3.085621	1.965318
H	1.438526	-4.448084	-0.506596
H	0.103723	-3.434927	-1.010784
H	0.479808	-3.617754	0.717601
H	1.736168	-2.192770	-2.509514
H	3.154761	-3.052507	-1.945312
H	3.093677	-1.293778	-1.829161
Ag	0.528986	-0.324396	0.081405

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	C12	1.365246
O1	H48	0.958519
O2	C13	1.352460
O2	H49	0.958162
C3	C4	1.537019
C3	C5	1.532712
C3	H25	1.095093
C3	H24	1.090991
C4	C6	1.502995
C4	H27	1.091616
C4	H26	1.091395
C5	C7	1.529009
C5	H29	1.094787
C5	H28	1.092789
C6	C10	1.392081
C6	C11	1.386514
C7	C18	1.522403
C7	H30	1.101608
C7	H31	1.093934
C8	C9	1.511949
C8	C12	1.406955
C8	C13	1.397186
C9	C16	1.510509
C9	H33	1.090921
C9	H32	1.088408
C10	C12	1.391915
C10	H34	1.082663
C11	C13	1.389317
C11	H35	1.084325
C14	C15	1.509440
C14	C19	1.505294
C14	C16	1.342806
C15	C17	1.537280
C15	H37	1.092680
C15	H36	1.092256
C16	H38	1.089039
C17	C20	1.508224
C17	H39	1.093101
C17	H40	1.089330
C18	H43	1.091964
C18	H41	1.091005
C18	H42	1.090752
C19	H45	1.092067
C19	H46	1.090693
C19	H44	1.087788
C20	Ag56	2.375308
C20	C21	1.362541
C20	H47	1.089709
C21	C22	1.505548
C21	C23	1.504189
C22	H50	1.092798
C22	H51	1.090832
C22	H52	1.088674
C23	H54	1.092740
C23	H53	1.090134
C23	H55	1.086846

Total SCF energy

	Value	Units
Total Energy	-1116.87646821	Eh
Nuclear Repulsion	2590.66043074	Eh
Electronic Energy	-3707.53689895	Eh
One Electron Energy	-6706.74737864	Eh
Two Electron Energy	2999.21047969	Eh
Potential Energy	-2138.59865702	Eh
Kinetic Energy	1021.72218881	Eh
Virial Ratio	2.09313126
Dispersion correction	-0.036394710	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-33.92018	34.66919	0.74901
y	7.24060	-7.70549	-0.46489
z	0.77767	-0.46258	0.31509
μ [Debye]			2.37957

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1116.87646821	Eh
Final Single Point Energy	-1116.9220026
Nuclear Repulsion	2590.66043074	Eh
Zero point vibrational energy	0.49251559	Eh
Dispersion correction	-0.036394710	Eh


Total enthalpy	-1116.40055326	Eh
Final Gibbs free energy	-1116.48382141	Eh

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