exo_THC_Ag_Iso1_1

Title:	exo_THC_Ag_Iso1_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280829
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
exo_THC_Ag_Iso1_1
O	-1.197161	-1.556562	1.591242
O	-0.108689	-0.879120	-3.060242
C	-2.572653	0.052925	0.543354
C	-2.095758	-0.309139	-0.872907
C	-2.596169	-1.182703	1.439139
C	-3.748505	1.016094	0.479414
C	-2.152633	0.962052	-1.776414
C	-0.717585	-0.923769	-0.712637
C	-3.162812	2.373600	0.031282
C	-2.010328	2.182661	-0.922414
C	-0.348329	-1.452100	0.555514
C	-3.366497	-2.371664	0.884512
C	-3.049681	-0.855499	2.849824
C	0.205180	-1.132910	-1.764839
C	0.948195	-1.905072	0.787701
C	1.884784	-1.937097	-0.235510
C	-0.952744	3.015580	-1.010583
C	1.492014	-1.588675	-1.522214
C	3.315411	-2.280185	0.079218
C	3.989380	-1.120577	0.827485
C	4.182172	0.140935	-0.020177
C	4.191749	1.427382	0.803874
C	2.786520	1.901927	1.173164
H	-1.769979	0.646331	1.009794
H	-2.792141	-1.039365	-1.294459
H	-4.234279	1.132368	1.446018
H	-4.511027	0.663542	-0.218074
H	-3.130444	0.997490	-2.261391
H	-1.399981	0.951761	-2.560136
H	-2.843719	2.956981	0.896236
H	-3.919308	2.969805	-0.486336
H	-4.397676	-2.087343	0.669185
H	-3.381792	-3.177466	1.616603
H	-2.918149	-2.763570	-0.027659
H	-2.807419	-1.685787	3.511235
H	-4.127221	-0.699694	2.883277
H	-2.551928	0.038467	3.227650
H	1.191794	-2.255574	1.782450
H	-0.268489	2.945609	-1.852790
H	-0.889983	3.907103	-0.397368
H	2.167768	-1.684770	-2.361582
H	3.350453	-3.177603	0.698815
H	3.860374	-2.502861	-0.839696
H	4.958168	-1.450341	1.206321
H	3.386507	-0.891179	1.711602
H	5.112285	0.054769	-0.584127
H	3.389902	0.217187	-0.774692
H	4.694405	2.224351	0.254601
H	4.766379	1.275911	1.720556
H	2.301415	2.295672	0.255797
H	2.208927	1.086223	1.633603
H	2.785248	2.729272	1.881071
H	-1.047162	-0.988711	-3.215010
Ag	0.434363	1.256558	0.004899

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	C5	1.456066
O1	C11	1.343190
O2	C14	1.356832
O2	H53	0.957442
C3	C4	1.537633
C3	C5	1.526355
C3	C6	1.521319
C3	H24	1.101809
C4	C7	1.560604
C4	C8	1.517504
C4	H25	1.093565
C5	C12	1.521396
C5	C13	1.517487
C6	C9	1.544889
C6	H27	1.091889
C6	H26	1.088035
C7	C10	1.496480
C7	H28	1.092050
C7	H29	1.086651
C8	C11	1.422565
C8	C14	1.415049
C9	C10	1.508049
C9	H31	1.093469
C9	H30	1.091008
C10	C17	1.349078
C11	C15	1.392864
C12	H32	1.091116
C12	H34	1.089340
C12	H33	1.088810
C13	H37	1.090727
C13	H36	1.089260
C13	H35	1.088822
C14	C18	1.386553
C15	C16	1.387510
C15	H38	1.082459
C16	C19	1.504479
C16	C18	1.389703
C17	Ag54	2.459558
C17	H39	1.087388
C17	H40	1.083875
C18	H41	1.081858
C19	C20	1.535848
C19	H43	1.091317
C19	H42	1.091095
C20	C21	1.532029
C20	H45	1.094414
C20	H44	1.091243
C21	C22	1.527775
C21	H47	1.096722
C21	H46	1.091134
C22	C23	1.528475
C22	H49	1.092451
C22	H48	1.090653
C23	H50	1.109921
C23	H51	1.100450
C23	H52	1.088868

Total SCF energy

	Value	Units
Total Energy	-1115.66348564	Eh
Nuclear Repulsion	2600.00380152	Eh
Electronic Energy	-3715.66728717	Eh
One Electron Energy	-6723.54762647	Eh
Two Electron Energy	3007.88033931	Eh
Potential Energy	-2136.20861479	Eh
Kinetic Energy	1020.54512915	Eh
Virial Ratio	2.09320348
Dispersion correction	-0.034786178	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-33.28673	32.41737	-0.86936
y	-75.75637	76.80203	1.04566
z	9.13853	-9.11700	0.02153
μ [Debye]			3.45689

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.66348564	Eh
Final Single Point Energy	-1115.70583957
Nuclear Repulsion	2600.00380152	Eh
Zero point vibrational energy	0.47451483	Eh
Dispersion correction	-0.034786178	Eh


Total enthalpy	-1115.20606252	Eh
Final Gibbs free energy	-1115.28094571	Eh

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