CBD_Ag_Iso1_17

Title:	CBD_Ag_Iso1_17
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280719
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_Iso1_17
O	-1.203601	1.535118	1.704356
O	-0.537309	0.755288	-2.926298
C	-2.282716	-0.979327	0.144639
C	-2.242026	0.304796	-0.722346
C	-3.682292	-1.595470	0.013558
C	-4.710248	-0.658090	0.639625
C	-3.394840	1.206881	-0.336916
C	-0.901414	0.998234	-0.622367
C	-4.498626	0.790753	0.284349
C	-1.193234	-1.983594	-0.147273
C	-0.412640	1.452532	0.617144
C	-0.052851	1.134859	-1.720981
C	-5.610263	1.725894	0.648194
C	-1.001819	-2.436439	-1.561256
C	1.772288	1.909052	-0.340818
C	0.930818	1.816811	0.779030
C	1.257620	1.600298	-1.587573
C	3.191857	2.392779	-0.179560
C	-0.506511	-2.558281	0.875187
C	4.084257	1.574925	0.764834
C	4.629125	0.260741	0.206922
C	3.631594	-0.888181	0.065169
C	4.273151	-2.197824	-0.375217
H	-2.166523	-0.690980	1.192935
H	-2.373117	0.016865	-1.766961
H	-3.718782	-2.570614	0.501433
H	-3.917122	-1.753175	-1.041901
H	-4.701698	-0.757920	1.730461
H	-5.716389	-0.950989	0.330607
H	-3.305381	2.250058	-0.624814
H	-5.838328	1.658622	1.714333
H	-6.523745	1.457541	0.113399
H	-5.365984	2.760036	0.412310
H	-0.193207	-3.159214	-1.649003
H	-1.921703	-2.911458	-1.909756
H	-0.810146	-1.599886	-2.233213
H	1.249075	2.178653	1.748787
H	1.883295	1.692892	-2.468161
H	3.664166	2.452231	-1.162135
H	3.146115	3.417439	0.197300
H	0.135214	-3.413414	0.694254
H	-0.791837	-2.361102	1.904767
H	3.560283	1.390583	1.708466
H	4.938481	2.201533	1.025353
H	5.088394	0.442874	-0.769392
H	5.437586	-0.079355	0.858832
H	-2.134300	1.487929	1.445641
H	0.099668	0.942209	-3.617551
H	2.861744	-0.609010	-0.669305
H	3.164993	-1.046407	1.060801
H	3.537402	-2.996711	-0.472446
H	4.763938	-2.078064	-1.341598
H	5.026849	-2.522171	0.342558
Ag	0.984615	-0.774112	0.750860

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	1.347023
O1	H47	0.967141
O2	C12	1.353352
O2	H48	0.958389
C3	C4	1.549932
C3	C5	1.534805
C3	C10	1.510211
C3	H24	1.093421
C4	C7	1.513702
C4	C8	1.512644
C4	H25	1.091471
C5	C6	1.525560
C5	H27	1.092708
C5	H26	1.090990
C6	C9	1.506702
C6	H28	1.095428
C6	H29	1.092521
C7	C9	1.333220
C7	H30	1.085867
C8	C11	1.407720
C8	C12	1.394876
C9	C13	1.497534
C10	C14	1.497016
C10	C19	1.359146
C11	C16	1.401351
C12	C17	1.397056
C13	H31	1.092333
C13	H32	1.092002
C13	H33	1.088468
C14	H35	1.092374
C14	H36	1.089993
C14	H34	1.088098
C15	C18	1.508367
C15	C16	1.403795
C15	C17	1.383694
C16	H37	1.082888
C17	H38	1.084195
C18	C20	1.535299
C18	H40	1.092723
C18	H39	1.091817
C19	Ag54	2.328556
C19	H42	1.086428
C19	H41	1.084343
C20	C21	1.528145
C20	H43	1.094976
C20	H44	1.090966
C21	C22	1.528131
C21	H45	1.094207
C21	H46	1.092823
C22	C23	1.523384
C22	H50	1.110871
C22	H49	1.100026
C23	H52	1.090462
C23	H51	1.090413
C23	H53	1.090166

Total SCF energy

	Value	Units
Total Energy	-1115.67163255	Eh
Nuclear Repulsion	2522.23150150	Eh
Electronic Energy	-3637.90313405	Eh
One Electron Energy	-6568.84053380	Eh
Two Electron Energy	2930.93739975	Eh
Potential Energy	-2136.24585553	Eh
Kinetic Energy	1020.57422299	Eh
Virial Ratio	2.09318030
Dispersion correction	-0.033578959	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-66.09212	66.43323	0.34111
y	45.73775	-46.43066	-0.69291
z	-49.59107	49.04750	-0.54357
μ [Debye]			2.40055

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.67163255	Eh
Final Single Point Energy	-1115.71297904
Nuclear Repulsion	2522.2315015	Eh
Zero point vibrational energy	0.47256972	Eh
Dispersion correction	-0.033578959	Eh


Total enthalpy	-1115.21374985	Eh
Final Gibbs free energy	-1115.29184925	Eh

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