CBD_Ag_Iso4_34

Title:	CBD_Ag_Iso4_34
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280694
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_34
O	-0.516573	0.854805	-2.814721
O	-1.464097	1.609524	1.770415
C	-2.335035	-0.976748	0.143973
C	-2.307308	0.316014	-0.706377
C	-3.730680	-1.609319	-0.005582
C	-4.791493	-0.699029	0.599416
C	-3.508844	1.178748	-0.379786
C	-1.009927	1.074021	-0.522617
C	-4.617795	0.746392	0.218838
C	-1.270671	-2.022694	-0.117612
C	-0.090657	1.200846	-1.575718
C	-0.622087	1.583900	0.721297
C	-5.767122	1.655641	0.526858
C	-1.035865	-2.975987	1.022198
C	1.620817	2.018025	-0.057236
C	1.226795	1.610145	-1.343598
C	0.680948	2.033605	0.954579
C	3.056253	2.389975	0.202320
C	-0.660123	-2.211408	-1.314979
C	4.034383	1.230069	-0.032955
C	3.786129	0.002428	0.833864
C	4.729789	-1.168399	0.568221
C	6.181352	-0.874248	0.927339
H	-2.226735	-0.693945	1.195853
H	-2.374691	0.040394	-1.760781
H	-3.774133	-2.588780	0.470235
H	-3.928405	-1.765598	-1.069274
H	-4.788958	-0.782650	1.691694
H	-5.784313	-1.029166	0.284704
H	-3.439449	2.217816	-0.687297
H	-6.654960	1.348400	-0.029801
H	-5.545741	2.691296	0.275545
H	-6.026426	1.604587	1.586726
H	-0.271076	-3.714746	0.789901
H	-0.752745	-2.440086	1.929473
H	-1.958767	-3.509767	1.254325
H	1.915568	1.698689	-2.177191
H	0.934543	2.377192	1.948565
H	3.337229	3.222397	-0.446182
H	3.152632	2.746573	1.228850
H	-0.081029	-3.112667	-1.489180
H	-0.921012	-1.615813	-2.182632
H	5.042320	1.598837	0.161222
H	4.019247	0.939334	-1.088314
H	3.819415	0.279727	1.891947
H	2.737908	-0.353688	0.694408
H	0.145831	1.075241	-3.471709
H	-2.378455	1.517554	1.470439
H	4.663811	-1.454565	-0.486754
H	4.387548	-2.031715	1.143781
H	6.798489	-1.762140	0.795281
H	6.606500	-0.088165	0.303066
H	6.271557	-0.560808	1.969067
Ag	1.076882	-0.886133	-0.468504

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	1.355093
O1	H47	0.958647
O2	C12	1.345469
O2	H48	0.966693
C3	C4	1.547610
C3	C5	1.539590
C3	C10	1.515025
C3	H24	1.094604
C4	C7	1.514814
C4	C8	1.513783
C4	H25	1.091913
C5	C6	1.523146
C5	H27	1.093142
C5	H26	1.089786
C6	C9	1.504743
C6	H28	1.095477
C6	H29	1.092578
C7	C9	1.332312
C7	H30	1.085837
C8	C11	1.403625
C8	C12	1.399185
C9	C13	1.497519
C10	C14	1.504350
C10	C19	1.357229
C11	C16	1.398959
C12	C17	1.398054
C13	H33	1.092321
C13	H31	1.092027
C13	H32	1.088462
C14	H36	1.091124
C14	H35	1.091098
C14	H34	1.088407
C15	C18	1.505388
C15	C16	1.405826
C15	C17	1.381074
C16	H37	1.084954
C17	H38	1.081837
C18	C20	1.535407
C18	H39	1.091984
C18	H40	1.090970
C19	Ag54	2.343088
C19	H41	1.085340
C19	H42	1.084259
C20	C21	1.523190
C20	H44	1.094778
C20	H43	1.090702
C21	C22	1.527055
C21	H46	1.115811
C21	H45	1.094323
C22	C23	1.523983
C22	H49	1.095087
C22	H50	1.092572
C23	H53	1.091595
C23	H52	1.090135
C23	H51	1.089334

Total SCF energy

	Value	Units
Total Energy	-1115.66422779	Eh
Nuclear Repulsion	2485.81350479	Eh
Electronic Energy	-3601.47773259	Eh
One Electron Energy	-6496.07201112	Eh
Two Electron Energy	2894.59427853	Eh
Potential Energy	-2136.22064852	Eh
Kinetic Energy	1020.55642072	Eh
Virial Ratio	2.09319211
Dispersion correction	-0.032201437	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-67.36725	67.57797	0.21072
y	54.00402	-54.81267	-0.80864
z	31.94211	-32.39060	-0.44849
μ [Debye]			2.41063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.66422779	Eh
Final Single Point Energy	-1115.70336361
Nuclear Repulsion	2485.81350479	Eh
Zero point vibrational energy	0.47198796	Eh
Dispersion correction	-0.032201437	Eh


Total enthalpy	-1115.20454447	Eh
Final Gibbs free energy	-1115.2833541	Eh

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