exo_THC_Ag_Iso2_14

Title:	exo_THC_Ag_Iso2_14
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280822
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2Ag
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

54
exo_THC_Ag_Iso2_14
O	-0.388531	0.996004	-2.597767
O	0.647687	-0.032869	1.926126
C	-2.024980	-0.336365	-1.466271
C	-1.125822	-0.392404	-0.232180
C	-1.799068	0.951981	-2.268905
C	-3.451575	-0.622318	-0.992883
C	-1.052450	-1.873898	0.203450
C	0.178418	0.309266	-0.383248
C	-3.546350	-1.927374	-0.174581
C	-2.405628	-2.186361	0.772337
C	0.493444	0.957216	-1.573303
C	-2.177254	2.224012	-1.517165
C	-2.495466	0.895077	-3.616058
C	1.057526	0.461017	0.682858
C	1.718937	1.593695	-1.733963
C	2.621127	1.654704	-0.685036
C	-2.567809	-2.654966	2.034775
C	2.266897	1.104886	0.550275
C	3.965429	2.312595	-0.852058
C	5.122812	1.308322	-0.905837
C	5.050694	0.346040	-2.084522
C	6.235179	-0.611080	-2.146450
C	6.151362	-1.581923	-3.316585
H	-1.710710	-1.141952	-2.137939
H	-1.679623	0.161000	0.555087
H	-4.141918	-0.694756	-1.832624
H	-3.796992	0.210063	-0.373466
H	-0.255431	-2.070565	0.918726
H	-0.855854	-2.487272	-0.677809
H	-3.520739	-2.775191	-0.869518
H	-4.501980	-1.986302	0.345513
H	-1.901422	3.092156	-2.114026
H	-1.668868	2.307429	-0.555873
H	-3.252475	2.263839	-1.344354
H	-2.212720	1.759780	-4.214484
H	-3.578307	0.904972	-3.495489
H	-2.208593	-0.004358	-4.160625
H	1.940186	2.060446	-2.684625
H	-1.721810	-3.083369	2.569855
H	-3.554170	-2.862166	2.430923
H	2.937338	1.200268	1.398279
H	3.961205	2.909534	-1.765942
H	4.129513	3.006502	-0.024425
H	5.153929	0.738148	0.028530
H	6.059741	1.869285	-0.950353
H	4.122445	-0.232903	-2.033499
H	4.998526	0.919071	-3.016981
H	6.295082	-1.170939	-1.207869
H	7.161970	-0.033928	-2.213725
H	7.011034	-2.251648	-3.342002
H	5.251945	-2.198208	-3.253223
H	6.118708	-1.048371	-4.268498
H	1.358717	0.108765	2.554335
Ag	-1.637468	-0.556279	2.702070

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	1.449035
O1	C11	1.352372
O2	C14	1.399145
O2	H53	0.959307
C3	C5	1.534631
C3	C6	1.530045
C3	C4	1.527942
C3	H24	1.094931
C4	C7	1.545956
C4	C8	1.488692
C4	H25	1.110289
C5	C12	1.525189
C5	C13	1.517574
C6	C9	1.543299
C6	H27	1.093549
C6	H26	1.089489
C7	C10	1.500785
C7	H29	1.091556
C7	H28	1.088824
C8	C11	1.391155
C8	C14	1.390123
C9	C10	1.504983
C9	H30	1.096534
C9	H31	1.089587
C10	C17	1.356334
C11	C15	1.390234
C12	H33	1.090641
C12	H34	1.089748
C12	H32	1.089036
C13	H37	1.089877
C13	H36	1.089578
C13	H35	1.088931
C14	C18	1.376490
C15	C16	1.384889
C15	H38	1.081927
C16	C19	1.505943
C16	C18	1.397774
C17	Ag54	2.390670
C17	H39	1.088832
C17	H40	1.082946
C18	H41	1.085219
C19	C20	1.533294
C19	H43	1.092432
C19	H42	1.091576
C20	C21	1.523314
C20	H44	1.095038
C20	H45	1.092931
C21	C22	1.524112
C21	H47	1.095703
C21	H46	1.095182
C22	C23	1.522753
C22	H48	1.094516
C22	H49	1.093879
C23	H51	1.092141
C23	H52	1.091734
C23	H50	1.090052

Total SCF energy

	Value	Units
Total Energy	-1115.66422683	Eh
Nuclear Repulsion	2413.78848339	Eh
Electronic Energy	-3529.45271022	Eh
One Electron Energy	-6353.31365736	Eh
Two Electron Energy	2823.86094713	Eh
Potential Energy	-2136.25284310	Eh
Kinetic Energy	1020.58861627	Eh
Virial Ratio	2.09315762
Dispersion correction	-0.030193466	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	132.32159	-134.46634	-2.14475
y	34.22900	-35.00226	-0.77326
z	-210.95143	213.30761	2.35619
μ [Debye]			8.33365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.66422683	Eh
Nuclear Repulsion	2413.78848339	Eh
Zero point vibrational energy	0.4743068	Eh
Dispersion correction	-0.030193466	Eh

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