exo_THC_Ag_Iso2_47

Title:	exo_THC_Ag_Iso2_47
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280813
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_Iso2_47
O	-0.219623	1.083811	-2.600149
O	0.735705	0.071200	1.944033
C	-1.781576	-0.393388	-1.546711
C	-0.924525	-0.399498	-0.281900
C	-1.632652	0.925060	-2.318086
C	-3.194974	-0.805349	-1.130421
C	-0.742111	-1.877998	0.130162
C	0.324864	0.403047	-0.377689
C	-3.207689	-2.131552	-0.341649
C	-2.083445	-2.315627	0.641567
C	0.631021	1.088253	-1.549315
C	-2.131276	2.148082	-1.555720
C	-2.280545	0.843308	-3.687942
C	1.154481	0.602729	0.720228
C	1.819506	1.799759	-1.665038
C	2.689723	1.889260	-0.591379
C	-2.249758	-2.825682	1.887433
C	2.326171	1.318946	0.631494
C	4.024454	2.567249	-0.733823
C	5.199221	1.583341	-0.854751
C	5.103399	0.608469	-2.033542
C	4.408886	-0.715569	-1.717840
C	4.264897	-1.605603	-2.944635
H	-1.378785	-1.156949	-2.220203
H	-1.547233	0.091492	0.495174
H	-3.847860	-0.916112	-1.995577
H	-3.629725	-0.018251	-0.508105
H	0.042870	-2.020947	0.871409
H	-0.461259	-2.454235	-0.753413
H	-3.085510	-2.958282	-1.051667
H	-4.172611	-2.283001	0.141265
H	-1.658709	2.251781	-0.578329
H	-3.210685	2.099540	-1.413976
H	-1.908893	3.047287	-2.128316
H	-2.045348	1.738571	-4.261442
H	-3.364298	0.770377	-3.602501
H	-1.910835	-0.021169	-4.239086
H	2.043408	2.287100	-2.604567
H	-1.389843	-3.194932	2.444098
H	-3.228329	-3.125447	2.241363
H	2.969430	1.436945	1.497261
H	4.006363	3.208325	-1.616983
H	4.194563	3.220219	0.125302
H	5.301415	1.019545	0.077952
H	6.108165	2.180600	-0.945047
H	4.593082	1.096379	-2.871341
H	6.110601	0.385515	-2.394234
H	3.421152	-0.531092	-1.287650
H	4.983577	-1.237768	-0.946616
H	5.236010	-1.820179	-3.394535
H	3.798836	-2.559956	-2.695999
H	3.649511	-1.122857	-3.706860
H	1.411971	0.255036	2.599150
Ag	-1.522873	-0.677470	2.628546

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	1.449625
O1	C11	1.351986
O2	C14	1.398426
O2	H53	0.959328
C3	C5	1.534765
C3	C6	1.529936
C3	C4	1.527848
C3	H24	1.094923
C4	C7	1.545649
C4	C8	1.488028
C4	H25	1.110261
C5	C12	1.524995
C5	C13	1.517549
C6	C9	1.543093
C6	H27	1.093530
C6	H26	1.089506
C7	C10	1.500744
C7	H29	1.091619
C7	H28	1.089071
C8	C11	1.391383
C8	C14	1.390525
C9	C10	1.504833
C9	H30	1.096602
C9	H31	1.089595
C10	C17	1.356465
C11	C15	1.390011
C12	H32	1.090581
C12	H33	1.089758
C12	H34	1.088986
C13	H37	1.089847
C13	H36	1.089559
C13	H35	1.088906
C14	C18	1.376117
C15	C16	1.384930
C15	H38	1.081826
C16	C19	1.503817
C16	C18	1.397443
C17	Ag54	2.385880
C17	H39	1.088887
C17	H40	1.082925
C18	H41	1.085015
C19	C20	1.537132
C19	H43	1.092430
C19	H42	1.091457
C20	C21	1.532679
C20	H44	1.094644
C20	H45	1.091353
C21	C22	1.528101
C21	H46	1.095622
C21	H47	1.092823
C22	C23	1.522471
C22	H49	1.094417
C22	H48	1.093030
C23	H52	1.092122
C23	H50	1.091565
C23	H51	1.090790

Total SCF energy

	Value	Units
Total Energy	-1115.66065995	Eh
Nuclear Repulsion	2463.88858920	Eh
Electronic Energy	-3579.54924915	Eh
One Electron Energy	-6453.32622449	Eh
Two Electron Energy	2873.77697534	Eh
Potential Energy	-2136.25548048	Eh
Kinetic Energy	1020.59482053	Eh
Virial Ratio	2.09314748
Dispersion correction	-0.032066471	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	120.66271	-122.57635	-1.91364
y	42.36309	-43.26557	-0.90249
z	-205.33547	207.59550	2.26003
μ [Debye]			7.86900

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.66065995	Eh
Final Single Point Energy	-1115.69759581
Nuclear Repulsion	2463.8885892	Eh
Zero point vibrational energy	0.47447864	Eh
Dispersion correction	-0.032066471	Eh


Total enthalpy	-1115.19761343	Eh
Final Gibbs free energy	-1115.27376009	Eh

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