CBC_Ag_Iso1_46

Title:	CBC_Ag_Iso1_46
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280762
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
CBC_Ag_Iso1_46
O	1.945908	-0.545650	-1.558489
O	1.174980	-3.142799	2.301429
C	3.245454	-0.060240	-1.116042
C	3.120077	1.428349	-0.745781
C	3.774318	-0.869393	0.035682
C	1.138512	-1.239846	-0.750575
C	4.144522	-0.211041	-2.335543
C	2.283034	1.789469	0.491718
C	1.601500	-1.832700	0.422666
C	-1.088261	-2.175063	-0.399578
C	3.012083	-1.680976	0.757098
C	-2.490468	-2.454036	-0.884744
C	-0.204626	-1.387402	-1.166428
C	-3.622543	-2.066077	0.089957
C	0.697388	-2.584681	1.176059
C	-0.629278	-2.745041	0.777172
C	-4.376172	-0.790046	-0.276456
C	0.911427	2.357318	0.210773
C	-3.539458	0.485759	-0.311436
C	-0.066619	2.588128	1.136474
C	-4.373120	1.737991	-0.552014
C	-1.186649	3.558046	0.855334
C	0.070827	2.164186	2.574636
H	4.139973	1.784098	-0.590968
H	2.747414	1.958840	-1.625756
H	4.827995	-0.749260	0.255634
H	4.224207	-1.259824	-2.616521
H	3.735057	0.345992	-3.177865
H	5.143745	0.167235	-2.121568
H	2.815076	2.571445	1.042295
H	2.239303	0.944979	1.181411
H	3.414654	-2.251680	1.581935
H	-2.644216	-1.966003	-1.849477
H	-2.543538	-3.525936	-1.085286
H	-0.465948	-1.085493	-2.175272
H	-3.221885	-1.971675	1.103218
H	-4.347137	-2.879520	0.131781
H	-1.294535	-3.353114	1.379569
H	-4.853796	-0.918727	-1.252260
H	-5.189080	-0.649419	0.440566
H	0.802305	2.861408	-0.748363
H	-2.797588	0.399468	-1.121225
H	-3.004060	0.581782	0.648668
H	-3.755443	2.633673	-0.619973
H	-4.933279	1.653236	-1.483810
H	-5.092203	1.886503	0.254220
H	0.507472	-3.685658	2.723866
H	-1.272960	3.798649	-0.203764
H	-2.147442	3.191245	1.217854
H	-0.984997	4.487873	1.393179
H	0.738129	1.315186	2.710966
H	0.477443	2.998871	3.152391
H	-0.898656	1.922913	3.010609
Ag	-0.641256	0.644412	-0.118372

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	1.456091
O1	C6	1.336608
O2	C15	1.343893
O2	H47	0.958497
C3	C4	1.539061
C3	C7	1.522579
C3	C5	1.503627
C4	C8	1.537027
C4	H25	1.093002
C4	H24	1.091198
C5	C11	1.326691
C5	H26	1.083073
C6	C13	1.413763
C6	C9	1.393674
C7	H28	1.089703
C7	H29	1.089644
C7	H27	1.088689
C8	C18	1.510857
C8	H30	1.094390
C8	H31	1.091216
C9	C11	1.457604
C9	C15	1.396601
C10	C12	1.509767
C10	C13	1.410418
C10	C16	1.385742
C11	H32	1.080797
C12	C14	1.543421
C12	H33	1.092028
C12	H34	1.091789
C13	Ag54	2.327517
C13	H35	1.084991
C14	C17	1.526588
C14	H36	1.093680
C14	H37	1.090172
C15	C16	1.394586
C16	H38	1.084067
C17	C19	1.526104
C17	H39	1.094019
C17	H40	1.093031
C18	Ag54	2.335210
C18	C20	1.366298
C18	H41	1.089016
C19	C21	1.523468
C19	H43	1.103481
C19	H42	1.101624
C20	Ag54	2.383879
C20	C22	1.508061
C20	C23	1.505632
C21	H45	1.090507
C21	H46	1.090481
C21	H44	1.090133
C22	H50	1.092941
C22	H49	1.090453
C22	H48	1.089508
C23	H52	1.093543
C23	H53	1.090038
C23	H51	1.088430

Total SCF energy

	Value	Units
Total Energy	-1115.66301658	Eh
Nuclear Repulsion	2509.01002467	Eh
Electronic Energy	-3624.67304125	Eh
One Electron Energy	-6542.41611437	Eh
Two Electron Energy	2917.74307311	Eh
Potential Energy	-2136.10754098	Eh
Kinetic Energy	1020.44452440	Eh
Virial Ratio	2.09331080
Dispersion correction	-0.032703193	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	29.18132	-29.65427	-0.47295
y	-34.35500	35.00691	0.65191
z	9.32391	-8.62041	0.70350
μ [Debye]			2.71815

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.66301658	Eh
Final Single Point Energy	-1115.70914851
Nuclear Repulsion	2509.01002467	Eh
Zero point vibrational energy	0.47074254	Eh
Dispersion correction	-0.032703193	Eh


Total enthalpy	-1115.21136178	Eh
Final Gibbs free energy	-1115.29019471	Eh

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