exo_THC_Ag_Iso1_38

Title:	exo_THC_Ag_Iso1_38
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280802
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2Ag
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

54
exo_THC_Ag_Iso1_38
O	-0.393215	0.410537	2.842062
O	0.753492	0.675584	-1.764226
C	-2.256926	0.547583	1.345776
C	-1.298325	0.705793	0.166893
C	-1.621765	-0.267923	2.480115
C	-3.583019	0.040352	0.775909
C	-1.796663	1.914295	-0.658255
C	0.143110	0.721313	0.537488
C	-4.102657	0.929311	-0.373650
C	-3.056428	1.444418	-1.325002
C	0.527054	0.597552	1.868758
C	-1.303287	-1.710845	2.102186
C	-2.464090	-0.213897	3.741251
C	1.148013	0.730988	-0.422722
C	1.868703	0.648010	2.229531
C	2.852876	0.748482	1.260305
C	-3.218362	1.482699	-2.671168
C	2.482604	0.759592	-0.087347
C	4.312137	0.772641	1.633829
C	5.048314	-0.532201	1.307374
C	4.522115	-1.739253	2.075638
C	5.236370	-3.047927	1.742743
C	6.707985	-3.075162	2.139608
H	-2.417713	1.542247	1.774313
H	-1.445561	-0.204357	-0.451400
H	-4.353665	-0.009182	1.544485
H	-3.446449	-0.978276	0.402324
H	-1.063212	2.271242	-1.379657
H	-2.007900	2.739818	0.023980
H	-4.543415	1.834715	0.060492
H	-4.904401	0.428036	-0.915034
H	-2.219140	-2.272163	1.918700
H	-0.774565	-2.191721	2.923925
H	-0.671887	-1.780200	1.215610
H	-1.928446	-0.685974	4.563442
H	-3.407056	-0.742012	3.603015
H	-2.674882	0.818282	4.020403
H	2.127562	0.576007	3.277607
H	-2.568787	2.109275	-3.280320
H	-4.130820	1.127290	-3.133609
H	3.244986	0.782683	-0.859212
H	4.797862	1.599916	1.111391
H	4.403567	0.981410	2.701356
H	6.107124	-0.381613	1.525757
H	4.984914	-0.730547	0.231869
H	4.607513	-1.544591	3.150650
H	3.453359	-1.856925	1.872628
H	5.141995	-3.246434	0.670141
H	4.715914	-3.865559	2.247156
H	7.297087	-2.346851	1.580656
H	6.830727	-2.855574	3.202359
H	7.145686	-4.055887	1.953100
H	1.540727	0.720796	-2.310591
Ag	-1.396789	-0.061247	-2.718525

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	1.449361
O1	C11	1.352476
O2	C14	1.399410
O2	H53	0.959322
C3	C5	1.534668
C3	C6	1.529887
C3	C4	1.527649
C3	H24	1.094921
C4	C7	1.545861
C4	C8	1.488394
C4	H25	1.110107
C5	C12	1.525216
C5	C13	1.517529
C6	C9	1.543294
C6	H27	1.093536
C6	H26	1.089522
C7	C10	1.500781
C7	H29	1.091583
C7	H28	1.088936
C8	C11	1.391046
C8	C14	1.389938
C9	C10	1.504992
C9	H30	1.096587
C9	H31	1.089572
C10	C17	1.356411
C11	C15	1.390225
C12	H34	1.090639
C12	H32	1.089739
C12	H33	1.089056
C13	H37	1.089841
C13	H36	1.089587
C13	H35	1.088930
C14	C18	1.376382
C15	C16	1.384951
C15	H38	1.081968
C16	C19	1.506501
C16	C18	1.397638
C17	Ag54	2.388334
C17	H39	1.088858
C17	H40	1.082934
C18	H41	1.085143
C19	C20	1.533343
C19	H42	1.092362
C19	H43	1.091585
C20	C21	1.524496
C20	H45	1.095478
C20	H44	1.091534
C21	C22	1.527615
C21	H46	1.095827
C21	H47	1.094212
C22	C23	1.524432
C22	H48	1.094891
C22	H49	1.092625
C23	H51	1.092119
C23	H50	1.090828
C23	H52	1.090041

Total SCF energy

	Value	Units
Total Energy	-1108.70916102	Eh
Nuclear Repulsion	2407.54501037	Eh
Electronic Energy	-3516.25417139	Eh
One Electron Energy	-6338.75957718	Eh
Two Electron Energy	2822.50540579	Eh
Potential Energy	-2127.49015047	Eh
Kinetic Energy	1018.78098946	Eh
Virial Ratio	2.08827037
DLPNO-CCSD(T) CCSD Energy	-1113.43101649	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.623485
T1 diagnostic	0.009670832

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	114.54495	-116.58534	-2.04039
y	-5.98224	6.15058	0.16834
z	210.07942	-212.75883	-2.67940
μ [Debye]			8.57107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1108.70916102	Eh
Final Single Point Energy	-1113.623485
Nuclear Repulsion	2407.54501037	Eh
DLPNO-CCSD(T) CCSD Energy	-1113.43101649	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.623485

Report data

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