Delta9_THC_Ag_Iso1_109

Title:	Delta9_THC_Ag_Iso1_109
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280857
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2Ag
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

54
Delta9_THC_Ag_Iso1_109
O	-0.486133	1.508249	1.173780
O	-1.665079	-3.047455	0.903413
C	-2.724277	1.123358	0.403726
C	-2.615620	-0.386515	0.625106
C	-1.879618	1.906482	1.405018
C	-4.199351	1.494650	0.322319
C	-1.165165	-0.770084	0.812190
C	-4.817932	0.852474	-0.918805
C	-3.313721	-1.090062	-0.519698
C	-4.308326	-0.535839	-1.207377
C	-0.194581	0.223157	0.997417
C	-2.208032	1.627407	2.864091
C	-1.876970	3.396797	1.121887
C	-0.726169	-2.089955	0.917365
C	1.191677	-0.094382	1.049854
C	-4.995195	-1.257619	-2.327538
C	1.597718	-1.455542	1.108058
C	0.630454	-2.429332	1.048080
C	3.056638	-1.806926	1.273233
C	3.929189	-1.404235	0.076696
C	3.572688	-2.143133	-1.221164
C	3.745849	-1.314196	-2.493717
C	5.153795	-0.785148	-2.716848
H	-2.279703	1.337675	-0.577570
H	-3.143871	-0.646281	1.551165
H	-4.713241	1.142965	1.220769
H	-4.337094	2.575055	0.279553
H	-5.906128	0.821391	-0.823377
H	-4.622580	1.476325	-1.798415
H	-3.009306	-2.100803	-0.754852
H	-1.571271	2.227673	3.512701
H	-2.066146	0.578802	3.124402
H	-3.245629	1.889351	3.070427
H	-2.829142	3.842204	1.404445
H	-1.701333	3.595347	0.064177
H	-1.093070	3.882546	1.701692
H	1.858206	0.681553	1.414781
H	-6.054361	-1.400697	-2.102017
H	-4.946225	-0.676466	-3.251679
H	-4.551397	-2.234682	-2.512096
H	0.909180	-3.474798	1.115780
H	3.144531	-2.881566	1.441794
H	3.436474	-1.316902	2.172484
H	3.847651	-0.318094	-0.065730
H	4.976035	-1.572174	0.331345
H	-1.272987	-3.913930	1.026019
H	2.540748	-2.507211	-1.175005
H	4.190556	-3.039586	-1.308401
H	3.421441	-1.898208	-3.356556
H	3.048469	-0.432987	-2.489552
H	5.226083	-0.222749	-3.646380
H	5.856050	-1.617973	-2.776156
H	5.479905	-0.135065	-1.904504
Ag	1.554110	0.199988	-1.171669

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	1.467604
O1	C11	1.329499
O2	C14	1.341101
O2	H46	0.958930
C3	C4	1.529880
C3	C5	1.526210
C3	C6	1.523262
C3	H24	1.098417
C4	C9	1.514232
C4	C7	1.511934
C4	H25	1.097321
C5	C12	1.521392
C5	C13	1.516974
C6	C8	1.528209
C6	H26	1.093150
C6	H27	1.089989
C7	C11	1.401025
C7	C14	1.394933
C8	C10	1.506780
C8	H29	1.095932
C8	H28	1.092814
C9	C10	1.330152
C9	H30	1.081463
C10	C16	1.499172
C11	C15	1.423128
C12	H33	1.089861
C12	H32	1.089709
C12	H31	1.089256
C13	H35	1.090422
C13	H36	1.089323
C13	H34	1.088512
C14	C18	1.404525
C15	Ag54	2.270061
C15	C17	1.421624
C15	H37	1.086051
C16	H39	1.092782
C16	H38	1.092320
C16	H40	1.088885
C17	C19	1.509702
C17	C18	1.373850
C18	H41	1.084099
C19	C20	1.534668
C19	H43	1.092269
C19	H42	1.091324
C20	C21	1.535416
C20	H44	1.098470
C20	H45	1.090383
C21	C22	1.528565
C21	H47	1.095255
C21	H48	1.092245
C22	C23	1.520523
C22	H50	1.123782
C22	H49	1.091239
C23	H52	1.090998
C23	H53	1.090348
C23	H51	1.088829

Total SCF energy

	Value	Units
Total Energy	-1108.71224380	Eh
Nuclear Repulsion	2440.82144971	Eh
Electronic Energy	-3549.53369351	Eh
One Electron Energy	-6404.76718668	Eh
Two Electron Energy	2855.23349317	Eh
Potential Energy	-2127.45030683	Eh
Kinetic Energy	1018.73806303	Eh
Virial Ratio	2.08831925
DLPNO-CCSD(T) CCSD Energy	-1113.43714772	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.63074191
T1 diagnostic	0.010164451

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-113.29217	114.99388	1.70171
y	-27.44730	26.96787	-0.47943
z	66.50313	-67.08724	-0.58411
μ [Debye]			4.73269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1108.7122438	Eh
Final Single Point Energy	-1113.63074191
Nuclear Repulsion	2440.82144971	Eh
DLPNO-CCSD(T) CCSD Energy	-1113.43714772	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.63074191

Report data

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