exo_THC_Ag_Iso2_48

Title:	exo_THC_Ag_Iso2_48
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280786
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_Iso2_48
O	-0.455193	1.380013	-2.565652
O	0.877845	-0.101303	1.749078
C	-1.929359	-0.204856	-1.543290
C	-0.967226	-0.340538	-0.364712
C	-1.839687	1.187542	-2.182070
C	-3.303644	-0.663465	-1.051718
C	-0.755965	-1.853075	-0.127681
C	0.272736	0.474056	-0.479793
C	-3.255100	-2.064545	-0.406263
C	-2.049929	-2.347458	0.449714
C	0.483110	1.280771	-1.596910
C	-2.264715	2.322013	-1.255783
C	-2.602399	1.247134	-3.492603
C	1.190157	0.561084	0.557707
C	1.658374	2.004428	-1.736823
C	2.616714	1.986148	-0.733576
C	-2.109833	-2.987248	1.644255
C	2.354550	1.291285	0.446966
C	3.933190	2.687567	-0.927673
C	4.904416	1.922954	-1.840869
C	5.274320	0.515622	-1.359462
C	4.364728	-0.601044	-1.869830
C	4.744935	-1.964801	-1.309623
H	-1.590302	-0.892298	-2.325201
H	-1.519273	0.062130	0.510173
H	-4.029371	-0.686787	-1.863992
H	-3.678920	0.053340	-0.316009
H	0.089835	-2.069464	0.523199
H	-0.555888	-2.331847	-1.088106
H	-3.201015	-2.812722	-1.206178
H	-4.174808	-2.267969	0.141400
H	-3.328756	2.256366	-1.029711
H	-2.084889	3.277082	-1.747170
H	-1.711205	2.323121	-0.316088
H	-2.283364	0.447930	-4.161361
H	-2.414327	2.199298	-3.986308
H	-3.675104	1.158894	-3.323238
H	1.805710	2.588427	-2.636030
H	-1.207023	-3.410819	2.081336
H	-3.055593	-3.326002	2.048685
H	3.067730	1.321663	1.263560
H	3.754164	3.677479	-1.352025
H	4.407532	2.843055	0.043866
H	5.807664	2.529637	-1.925175
H	4.483994	1.865164	-2.849131
H	6.296176	0.290056	-1.674689
H	5.296326	0.497106	-0.263377
H	4.416852	-0.623812	-2.962136
H	3.322225	-0.384535	-1.623952
H	4.656314	-1.980276	-0.220437
H	4.106341	-2.754425	-1.707584
H	5.777118	-2.220726	-1.555685
H	1.610194	0.014117	2.357903
Ag	-1.312113	-0.923049	2.544260

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	1.449484
O1	C11	1.352303
O2	C14	1.398449
O2	H53	0.959336
C3	C5	1.534553
C3	C6	1.529910
C3	C4	1.527467
C3	H24	1.094952
C4	C7	1.545504
C4	C8	1.488057
C4	H25	1.110100
C5	C12	1.525018
C5	C13	1.517491
C6	C9	1.543371
C6	H27	1.093576
C6	H26	1.089501
C7	C10	1.500714
C7	H29	1.091636
C7	H28	1.088966
C8	C11	1.393914
C8	C14	1.387675
C9	C10	1.505049
C9	H30	1.096612
C9	H31	1.089577
C10	C17	1.356410
C11	C15	1.387264
C12	H34	1.090597
C12	H32	1.089771
C12	H33	1.089016
C13	H35	1.089838
C13	H37	1.089572
C13	H36	1.088913
C14	C18	1.378865
C15	C16	1.387535
C15	H38	1.082283
C16	C19	1.504251
C16	C18	1.394720
C17	Ag54	2.388992
C17	H39	1.088815
C17	H40	1.082950
C18	H41	1.084608
C19	C20	1.536828
C19	H43	1.092275
C19	H42	1.091811
C20	C21	1.532699
C20	H45	1.093932
C20	H44	1.091343
C21	C22	1.527997
C21	H47	1.096462
C21	H46	1.092903
C22	C23	1.522571
C22	H48	1.093786
C22	H49	1.092769
C23	H50	1.092895
C23	H52	1.091534
C23	H51	1.090725

Total SCF energy

	Value	Units
Total Energy	-1108.70547980	Eh
Nuclear Repulsion	2460.16959110	Eh
Electronic Energy	-3568.87507090	Eh
One Electron Energy	-6443.80975578	Eh
Two Electron Energy	2874.93468489	Eh
Potential Energy	-2127.49084849	Eh
Kinetic Energy	1018.78536869	Eh
Virial Ratio	2.08826208
DLPNO-CCSD(T) CCSD Energy	-1113.43025787	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.6228765
T1 diagnostic	0.009633241

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	106.93254	-108.74563	-1.81310
y	60.26996	-61.28308	-1.01312
z	-197.01299	199.34444	2.33145
μ [Debye]			7.93652

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1108.7054798	Eh
Nuclear Repulsion	2460.1695911	Eh
DLPNO-CCSD(T) CCSD Energy	-1113.43025787	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.6228765

Report data

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