exo_THC_Ag_Iso2_10

Title:	exo_THC_Ag_Iso2_10
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280823
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_10
O	-0.379074	0.960809	-2.621893
O	0.688315	-0.048735	1.899132
C	-2.005333	-0.370952	-1.475199
C	-1.098237	-0.420722	-0.246693
C	-1.787357	0.915130	-2.283625
C	-3.428151	-0.658624	-0.991583
C	-1.018142	-1.900675	0.192994
C	0.203421	0.283290	-0.408540
C	-3.514442	-1.961119	-0.168267
C	-2.366761	-2.214833	0.771677
C	0.509716	0.926988	-1.603177
C	-2.163167	2.188924	-1.533700
C	-2.492509	0.852335	-3.625939
C	1.089244	0.440674	0.651192
C	1.733379	1.564270	-1.774505
C	2.642312	1.630761	-0.731806
C	-2.519337	-2.680802	2.036304
C	2.296790	1.085691	0.508100
C	3.984567	2.289949	-0.910131
C	5.143805	1.287740	-0.961240
C	5.068227	0.316025	-2.131936
C	6.254296	-0.639253	-2.191732
C	6.167134	-1.619365	-3.353877
H	-1.693560	-1.178087	-2.146173
H	-1.648481	0.133600	0.542375
H	-4.123776	-0.735638	-1.826544
H	-3.771524	0.175066	-0.372792
H	-0.215980	-2.093084	0.903703
H	-0.825574	-2.516254	-0.687618
H	-3.491753	-2.811201	-0.860548
H	-4.466376	-2.020441	0.358521
H	-1.893303	3.055592	-2.135417
H	-1.648444	2.276737	-0.576186
H	-3.237278	2.227025	-1.353724
H	-2.207373	-0.048293	-4.169449
H	-2.215610	1.715647	-4.229090
H	-3.574537	0.860370	-3.498135
H	1.947813	2.027314	-2.728537
H	-1.668815	-3.106115	2.566644
H	-3.502535	-2.889064	2.439690
H	2.972489	1.185629	1.351388
H	3.974982	2.879564	-1.828712
H	4.150836	2.990819	-0.088812
H	5.180687	0.725085	-0.022537
H	6.079336	1.850277	-1.014606
H	4.141344	-0.264286	-2.072137
H	5.010626	0.881619	-3.068605
H	6.319504	-1.191689	-1.249107
H	7.179672	-0.060903	-2.267629
H	5.269177	-2.236805	-3.281685
H	6.129203	-1.093303	-4.309757
H	7.027953	-2.287664	-3.377967
H	1.402949	0.097195	2.522240
Ag	-1.589271	-0.578441	2.691816

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	1.449059
O1	C11	1.352359
O2	C14	1.399150
O2	H53	0.959302
C3	C5	1.534625
C3	C6	1.530049
C3	C4	1.527916
C3	H24	1.094932
C4	C7	1.545963
C4	C8	1.488671
C4	H25	1.110257
C5	C12	1.525179
C5	C13	1.517560
C6	C9	1.543304
C6	H27	1.093548
C6	H26	1.089488
C7	C10	1.500781
C7	H29	1.091557
C7	H28	1.088849
C8	C11	1.391158
C8	C14	1.390138
C9	C10	1.505004
C9	H30	1.096543
C9	H31	1.089588
C10	C17	1.356351
C11	C15	1.390264
C12	H33	1.090635
C12	H34	1.089751
C12	H32	1.089038
C13	H35	1.089879
C13	H37	1.089579
C13	H36	1.088931
C14	C18	1.376477
C15	C16	1.384847
C15	H38	1.081928
C16	C19	1.505980
C16	C18	1.397803
C17	Ag54	2.390531
C17	H39	1.088825
C17	H40	1.082946
C18	H41	1.085215
C19	C20	1.533254
C19	H43	1.092442
C19	H42	1.091572
C20	C21	1.523309
C20	H44	1.095036
C20	H45	1.092938
C21	C22	1.524103
C21	H47	1.095702
C21	H46	1.095194
C22	C23	1.522760
C22	H48	1.094523
C22	H49	1.093878
C23	H50	1.092140
C23	H51	1.091736
C23	H52	1.090052

Total SCF energy

	Value	Units
Total Energy	-1115.66413714	Eh
Nuclear Repulsion	2414.22084304	Eh
Electronic Energy	-3529.88498018	Eh
One Electron Energy	-6354.19879944	Eh
Two Electron Energy	2824.31381926	Eh
Potential Energy	-2136.25529895	Eh
Kinetic Energy	1020.59116181	Eh
Virial Ratio	2.09315481
Dispersion correction	-0.030190406	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	130.88257	-133.01088	-2.12831
y	33.79384	-34.56294	-0.76910
z	-211.77940	214.14948	2.37008
μ [Debye]			8.32939

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.66413714	Eh
Final Single Point Energy	-1115.69926502
Nuclear Repulsion	2414.22084304	Eh
Zero point vibrational energy	0.47428197	Eh
Dispersion correction	-0.030190406	Eh


Total enthalpy	-1115.19935919	Eh
Final Gibbs free energy	-1115.27610301	Eh

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