exo_THC_Ag_Iso2_16

Title:	exo_THC_Ag_Iso2_16
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280820
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_16
O	-0.560850	0.477988	-2.840472
O	0.871438	-1.343558	1.310776
C	-2.323332	-0.054005	-1.311470
C	-1.302256	-0.639407	-0.337352
C	-1.706359	1.058942	-2.169102
C	-3.567433	0.299440	-0.494298
C	-1.833083	-2.026186	0.092231
C	0.106384	-0.600458	-0.817507
C	-4.074324	-0.894061	0.342568
C	-3.007706	-1.741473	0.982124
C	0.409285	-0.059324	-2.065445
C	-1.254249	2.277580	-1.371108
C	-2.634128	1.468471	-3.297869
C	1.168039	-0.972285	-0.005109
C	1.714423	-0.045775	-2.535934
C	2.753831	-0.504058	-1.739040
C	-3.081230	-2.210092	2.252873
C	2.474420	-0.946516	-0.446240
C	4.174543	-0.443718	-2.237947
C	4.723613	0.985593	-2.317811
C	4.785235	1.698221	-0.973019
C	5.359050	3.107026	-1.066341
C	5.397325	3.821313	0.277791
H	-2.585833	-0.841787	-2.025171
H	-1.338908	0.022411	0.553331
H	-4.381286	0.637572	-1.134870
H	-3.331612	1.129239	0.177826
H	-1.082016	-2.635259	0.593020
H	-2.149634	-2.570485	-0.799445
H	-4.605255	-1.583841	-0.324390
H	-4.801668	-0.563440	1.083404
H	-2.110269	2.790829	-0.933655
H	-0.747859	2.976964	-2.034776
H	-0.560490	2.018448	-0.570477
H	-3.522828	1.965679	-2.910345
H	-2.940917	0.599505	-3.879689
H	-2.121797	2.160511	-3.964468
H	1.905151	0.356680	-3.522421
H	-2.439259	-3.030822	2.568983
H	-3.932229	-1.983020	2.882942
H	3.284360	-1.251399	0.207797
H	4.814031	-1.041390	-1.584531
H	4.221552	-0.903141	-3.227227
H	4.112344	1.570446	-3.011726
H	5.724314	0.944300	-2.755087
H	3.781085	1.749484	-0.537809
H	5.390077	1.106516	-0.275859
H	4.764288	3.690389	-1.775666
H	6.367942	3.059210	-1.485895
H	6.011463	3.275370	0.996927
H	5.811831	4.825162	0.185360
H	4.395099	3.915178	0.702263
H	1.688980	-1.602182	1.741056
Ag	-1.152102	-0.853638	2.635236

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	1.449288
O1	C11	1.352972
O2	C14	1.399060
O2	H53	0.959376
C3	C5	1.534549
C3	C6	1.529863
C3	C4	1.527808
C3	H24	1.094932
C4	C7	1.545793
C4	C8	1.488735
C4	H25	1.110253
C5	C12	1.525214
C5	C13	1.517427
C6	C9	1.543285
C6	H27	1.093585
C6	H26	1.089506
C7	C10	1.500903
C7	H29	1.091582
C7	H28	1.088973
C8	C11	1.393529
C8	C14	1.387572
C9	C10	1.504930
C9	H30	1.096593
C9	H31	1.089577
C10	C17	1.356397
C11	C15	1.387418
C12	H34	1.090624
C12	H32	1.089752
C12	H33	1.089047
C13	H36	1.089833
C13	H35	1.089577
C13	H37	1.088925
C14	C18	1.379091
C15	C16	1.387599
C15	H38	1.082360
C16	C19	1.506974
C16	C18	1.394694
C17	Ag54	2.389080
C17	H39	1.088876
C17	H40	1.082935
C18	H41	1.084768
C19	C20	1.533227
C19	H42	1.092295
C19	H43	1.091767
C20	C21	1.523188
C20	H44	1.094176
C20	H45	1.092849
C21	C22	1.524042
C21	H47	1.096349
C21	H46	1.095606
C22	C23	1.522617
C22	H48	1.094165
C22	H49	1.093698
C23	H52	1.092449
C23	H50	1.091960
C23	H51	1.089987

Total SCF energy

	Value	Units
Total Energy	-1115.66407106	Eh
Nuclear Repulsion	2417.70138150	Eh
Electronic Energy	-3533.36545257	Eh
One Electron Energy	-6361.03320564	Eh
Two Electron Energy	2827.66775307	Eh
Potential Energy	-2136.25371910	Eh
Kinetic Energy	1020.58964803	Eh
Virial Ratio	2.09315637
Dispersion correction	-0.030377510	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	94.35880	-96.19159	-1.83280
y	72.01176	-73.03395	-1.02218
z	-196.95048	199.16087	2.21038
μ [Debye]			7.74719

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.66407106	Eh
Final Single Point Energy	-1115.69929654
Nuclear Repulsion	2417.7013815	Eh
Zero point vibrational energy	0.47435016	Eh
Dispersion correction	-0.030377510	Eh


Total enthalpy	-1115.19936038	Eh
Final Gibbs free energy	-1115.27596953	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License