CBD_Ag_Iso3_105

Title:	CBD_Ag_Iso3_105
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280703
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2Ag
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

54
CBD_Ag_Iso3_105
O	0.467129	2.111969	2.678243
O	-0.068629	-0.788357	-1.038308
C	-1.835103	1.717864	-0.510846
C	-1.313961	1.132001	0.818026
C	-3.299106	2.122037	-0.310245
C	-4.186607	0.923155	0.016303
C	-2.249688	0.065878	1.354013
C	0.144787	0.711384	0.817700
C	-3.566518	-0.037016	1.010478
C	-0.974267	2.851673	-1.021092
C	1.014545	1.264247	1.770214
C	0.736480	-0.168893	-0.078920
C	-4.521749	-0.913516	1.773085
C	-0.835661	4.073598	-0.158701
C	2.927595	0.102671	0.863364
C	2.367468	0.972097	1.790417
C	2.085537	-0.476984	-0.073242
C	4.409876	-0.177325	0.911826
C	-0.376791	2.752231	-2.201658
C	4.943443	-1.201508	-0.079666
C	6.443630	-1.425758	0.070526
C	7.000408	-2.444374	-0.917173
C	8.498553	-2.665250	-0.757746
H	-1.807181	0.937918	-1.280290
H	-1.376029	1.935985	1.555455
H	-3.671314	2.623767	-1.203625
H	-3.363856	2.844788	0.506711
H	-4.466974	0.383777	-0.894187
H	-5.135147	1.263264	0.438585
H	-1.891163	-0.509269	2.205605
H	-5.216631	-1.429230	1.109138
H	-5.127653	-0.280887	2.425905
H	-4.011614	-1.647420	2.395612
H	-1.804448	4.538817	0.034984
H	-0.394799	3.833134	0.811287
H	-0.201515	4.815362	-0.639587
H	2.999291	1.432388	2.542840
H	2.474738	-1.176779	-0.803099
H	4.933985	0.771942	0.764543
H	4.660338	-0.494769	1.928269
H	0.234955	3.552935	-2.597049
H	-0.483808	1.867172	-2.817941
H	4.733865	-0.872769	-1.102932
H	4.423983	-2.156006	0.056479
H	6.967787	-0.472921	-0.057966
H	6.660772	-1.755634	1.091929
H	1.146670	2.455592	3.259470
H	0.495884	-1.192595	-1.700156
H	6.784966	-2.111743	-1.937309
H	6.473633	-3.395192	-0.789391
H	8.738449	-3.029529	0.243010
H	8.872083	-3.396495	-1.474526
H	9.051881	-1.737020	-0.912344
Ag	-2.123806	-1.552792	-0.294185

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	C11	1.357503
O1	H47	0.957955
O2	Ag54	2.315563
O2	C12	1.397269
O2	H48	0.959232
C3	C4	1.542960
C3	C5	1.531960
C3	C10	1.512254
C3	H24	1.095965
C4	C8	1.518178
C4	C7	1.516405
C4	H25	1.092723
C5	C6	1.526961
C5	H27	1.092693
C5	H26	1.090137
C6	C9	1.514867
C6	H28	1.094772
C6	H29	1.092577
C7	Ag54	2.313546
C7	C9	1.364787
C7	H30	1.088367
C8	C11	1.403360
C8	C12	1.388854
C9	C13	1.504090
C10	C14	1.502009
C10	C19	1.326877
C11	C16	1.384254
C12	C17	1.383802
C13	H32	1.092480
C13	H31	1.090710
C13	H33	1.089217
C14	H35	1.092272
C14	H34	1.092012
C14	H36	1.087937
C15	C18	1.509272
C15	C16	1.388910
C15	C17	1.386468
C16	H37	1.084992
C17	H38	1.083458
C18	C20	1.522071
C18	H39	1.094299
C18	H40	1.093919
C19	H42	1.083784
C19	H41	1.082448
C20	C21	1.524273
C20	H44	1.095190
C20	H43	1.095019
C21	C22	1.524182
C21	H46	1.095095
C21	H45	1.095057
C22	C23	1.522709
C22	H50	1.094475
C22	H49	1.094411
C23	H51	1.091678
C23	H53	1.091643
C23	H52	1.089962

Total SCF energy

	Value	Units
Total Energy	-1115.65264344	Eh
Nuclear Repulsion	2349.38956894	Eh
Electronic Energy	-3465.04221238	Eh
One Electron Energy	-6225.28179751	Eh
Two Electron Energy	2760.23958513	Eh
Potential Energy	-2136.21176247	Eh
Kinetic Energy	1020.55911903	Eh
Virial Ratio	2.09317787
Dispersion correction	-0.028711604	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	180.65486	-182.58421	-1.92935
y	106.97442	-107.75632	-0.78190
z	27.63649	-27.45548	0.18101
μ [Debye]			5.31140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.65264344	Eh
Final Single Point Energy	-1115.68787128
Nuclear Repulsion	2349.38956894	Eh
Zero point vibrational energy	0.47162489	Eh
Dispersion correction	-0.028711604	Eh


Total enthalpy	-1115.18876813	Eh
Final Gibbs free energy	-1115.26972703	Eh

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