Delta8_THC_Ag_Iso1_23

Title:	Delta8_THC_Ag_Iso1_23
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280909
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2Ag
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

54
Delta8_THC_Ag_Iso1_23
O	-0.583382	-1.369909	0.913023
O	-1.639277	2.880545	-0.872278
C	-2.909988	-1.078660	0.396068
C	-2.666355	0.308218	-0.210579
C	-1.709354	-2.008445	0.235780
C	-4.225480	-1.640736	-0.129876
C	-3.745743	1.250166	0.338522
C	-1.251122	0.772104	0.062252
C	-5.130297	0.661779	0.231231
C	-0.315442	-0.096543	0.627563
C	-1.293858	-2.257949	-1.209310
C	-1.888201	-3.317406	0.980949
C	-5.328402	-0.628364	-0.013500
C	-0.800987	2.066593	-0.214243
C	1.000740	0.329131	0.962515
C	-6.258525	1.633157	0.405156
C	1.371214	1.686980	0.776038
C	0.472524	2.523782	0.156706
C	2.713393	2.188803	1.251368
C	3.908596	1.588417	0.498113
C	3.955825	1.970768	-0.988028
C	4.498087	0.879806	-1.911106
C	5.907415	0.414011	-1.581276
H	-3.024037	-0.939012	1.477583
H	-2.807849	0.248745	-1.296390
H	-4.503396	-2.532773	0.435099
H	-4.122563	-1.961551	-1.172727
H	-3.731226	2.197016	-0.197644
H	-3.527658	1.491736	1.385671
H	-2.072298	-2.797866	-1.745559
H	-1.107168	-1.329832	-1.752699
H	-0.393271	-2.874517	-1.233046
H	-2.639494	-3.936298	0.493483
H	-0.949938	-3.871354	0.996207
H	-2.198911	-3.137058	2.009609
H	-6.342324	-0.999249	-0.118015
H	1.553715	-0.299210	1.656054
H	-6.188249	2.138743	1.371604
H	-7.226916	1.138697	0.351502
H	-6.226277	2.410175	-0.362347
H	0.737301	3.557527	-0.035493
H	2.737333	3.275868	1.159885
H	2.812541	1.962317	2.315089
H	3.883075	0.495912	0.614407
H	4.828775	1.895072	0.996070
H	-1.251564	3.749964	-0.988223
H	2.957748	2.260156	-1.333233
H	4.574147	2.862444	-1.112040
H	4.446520	1.219781	-2.946878
H	3.826778	-0.021937	-1.896797
H	5.977159	0.002000	-0.574121
H	6.249336	-0.347898	-2.280092
H	6.598280	1.256149	-1.642780
Ag	2.050750	-0.460323	-0.892618

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	1.460890
O1	C10	1.332194
O2	C14	1.340991
O2	H46	0.958986
C3	C4	1.533235
C3	C5	1.526995
C3	C6	1.524161
C3	H24	1.096441
C4	C7	1.534228
C4	C8	1.514104
C4	H25	1.096605
C5	C11	1.524196
C5	C12	1.516787
C6	C13	1.501625
C6	H27	1.095925
C6	H26	1.091863
C7	C9	1.508211
C7	H29	1.096557
C7	H28	1.088214
C8	C14	1.398132
C8	C10	1.396288
C9	C16	1.498907
C9	C13	1.328009
C10	C15	1.423280
C11	H32	1.091685
C11	H31	1.091570
C11	H30	1.088596
C12	H34	1.089692
C12	H35	1.089591
C12	H33	1.088619
C13	H36	1.084674
C14	C18	1.403016
C15	Ag54	2.273165
C15	C17	1.419781
C15	H37	1.087010
C16	H38	1.092967
C16	H40	1.092638
C16	H39	1.088646
C17	C19	1.509705
C17	C18	1.375301
C18	H41	1.084286
C19	C20	1.535046
C19	H43	1.092075
C19	H42	1.091170
C20	C21	1.535265
C20	H44	1.098974
C20	H45	1.090288
C21	C22	1.528502
C21	H47	1.095020
C21	H48	1.092148
C22	C23	1.520512
C22	H50	1.124278
C22	H49	1.091360
C23	H53	1.090997
C23	H51	1.090403
C23	H52	1.088926

Total SCF energy

	Value	Units
Total Energy	-1108.71299159	Eh
Nuclear Repulsion	2435.59441292	Eh
Electronic Energy	-3544.30740451	Eh
One Electron Energy	-6394.13804951	Eh
Two Electron Energy	2849.83064500	Eh
Potential Energy	-2127.45651174	Eh
Kinetic Energy	1018.74352015	Eh
Virial Ratio	2.08831415
DLPNO-CCSD(T) CCSD Energy	-1113.43865272	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.63201121
T1 diagnostic	0.010121847

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-140.66844	143.03865	2.37021
y	43.18427	-42.72341	0.46086
z	45.43175	-46.26544	-0.83369
μ [Debye]			6.49295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1108.71299159	Eh
Final Single Point Energy	-1113.63201121
Nuclear Repulsion	2435.59441292	Eh
DLPNO-CCSD(T) CCSD Energy	-1113.43865272	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.63201121

Report data

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