CBD_Ag_Iso4_22

Title:	CBD_Ag_Iso4_22
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280695
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_Iso4_22
O	-0.324932	0.593414	-2.560517
O	-1.141816	1.101490	2.097199
C	-2.326555	-1.264614	0.301150
C	-2.118547	0.068157	-0.450166
C	-3.800813	-1.678570	0.147747
C	-4.714921	-0.674723	0.835863
C	-3.198500	1.060963	-0.062554
C	-0.750064	0.699187	-0.242288
C	-4.350640	0.751987	0.530199
C	-1.429888	-2.420854	-0.091536
C	0.108567	0.965909	-1.327314
C	-0.345551	1.196107	1.010868
C	-5.362336	1.791725	0.902102
C	-1.357934	-3.545090	0.908124
C	1.753622	1.989253	0.120148
C	1.344082	1.576513	-1.147660
C	0.892391	1.807837	1.189023
C	3.104258	2.637604	0.298462
C	-0.839045	-2.541013	-1.308229
C	4.308966	1.726172	0.008398
C	4.763456	0.828278	1.161729
C	3.759097	-0.195533	1.689040
C	3.303405	-1.209422	0.643899
H	-2.152791	-1.092837	1.368687
H	-2.221117	-0.122486	-1.520183
H	-3.973685	-2.671906	0.560568
H	-4.035843	-1.732725	-0.918702
H	-4.701519	-0.824455	1.921053
H	-5.749742	-0.848035	0.531360
H	-2.992049	2.097300	-0.312264
H	-5.617512	1.720069	1.961822
H	-6.288348	1.638316	0.344003
H	-5.003180	2.799471	0.701576
H	-2.334802	-4.023248	0.994148
H	-0.641771	-4.309653	0.613016
H	-1.101774	-3.178803	1.903201
H	1.977706	1.757648	-2.009603
H	1.145625	2.164433	2.178882
H	3.152164	3.495801	-0.375397
H	3.183382	3.039432	1.310501
H	-0.358938	-3.471668	-1.588952
H	-0.995554	-1.810841	-2.093825
H	5.155149	2.362860	-0.254031
H	4.109940	1.131056	-0.888324
H	5.669806	0.303409	0.846703
H	5.064091	1.464678	1.997867
H	0.277878	0.912837	-3.233710
H	-2.068113	1.058197	1.825222
H	2.888184	0.310357	2.107445
H	4.218798	-0.739660	2.516115
H	2.884911	-0.684272	-0.235469
H	4.121635	-1.813317	0.251271
H	2.603716	-1.933999	1.102391
Ag	0.858452	-1.440292	-0.144574

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	1.359214
O1	H47	0.958436
O2	C12	1.350224
O2	H48	0.966370
C3	C4	1.544028
C3	C5	1.538938
C3	C10	1.514960
C3	H24	1.095142
C4	C8	1.521236
C4	C7	1.517302
C4	H25	1.091697
C5	C6	1.522106
C5	H27	1.093383
C5	H26	1.089506
C6	C9	1.503873
C6	H28	1.095553
C6	H29	1.092526
C7	C9	1.332009
C7	H30	1.085805
C8	C11	1.409138
C8	C12	1.407466
C9	C13	1.497630
C10	C14	1.506122
C10	C19	1.357894
C11	C16	1.389824
C12	C17	1.392283
C13	H31	1.092363
C13	H32	1.092020
C13	H33	1.088465
C14	H34	1.091012
C14	H36	1.090854
C14	H35	1.088363
C15	C18	1.508765
C15	C16	1.394781
C15	C17	1.384603
C16	H37	1.085005
C17	H38	1.082178
C18	C20	1.538235
C18	H39	1.092192
C18	H40	1.091764
C19	Ag54	2.333919
C19	H41	1.084171
C19	H42	1.083885
C20	C21	1.530669
C20	H44	1.094479
C20	H43	1.090993
C21	C22	1.528065
C21	H45	1.093709
C21	H46	1.092938
C22	C23	1.525761
C22	H50	1.091537
C22	H49	1.090631
C23	H53	1.106703
C23	H51	1.106439
C23	H52	1.090113

Total SCF energy

	Value	Units
Total Energy	-1115.65883244	Eh
Nuclear Repulsion	2533.93475774	Eh
Electronic Energy	-3649.59359018	Eh
One Electron Energy	-6592.14936463	Eh
Two Electron Energy	2942.55577445	Eh
Potential Energy	-2136.23838949	Eh
Kinetic Energy	1020.57955705	Eh
Virial Ratio	2.09316204
Dispersion correction	-0.033860038	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-62.11665	62.45655	0.33990
y	84.25779	-85.24040	-0.98261
z	24.89454	-25.36973	-0.47520
μ [Debye]			2.90574

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.65883244	Eh
Final Single Point Energy	-1115.7077224
Nuclear Repulsion	2533.93475774	Eh
Zero point vibrational energy	0.47293771	Eh
Dispersion correction	-0.033860038	Eh


Total enthalpy	-1115.20841994	Eh
Final Gibbs free energy	-1115.28568346	Eh

Report data

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