Delta8_THC_Ag_Iso1_20

Title:	Delta8_THC_Ag_Iso1_20
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280935
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2Ag
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

54
Delta8_THC_Ag_Iso1_20
O	-0.538205	-1.406674	0.998011
O	-1.476158	2.838734	-1.001777
C	-2.850872	-1.151330	0.424894
C	-2.610434	0.230574	-0.196864
C	-1.635425	-2.068071	0.302399
C	-4.154534	-1.729004	-0.111543
C	-3.698967	1.159469	0.367042
C	-1.196700	0.705579	0.067859
C	-5.081728	0.569216	0.228319
C	-0.272942	-0.135726	0.686361
C	-1.190926	-2.334271	-1.131249
C	-1.819370	-3.368813	1.060974
C	-5.264865	-0.722061	-0.022111
C	-0.741458	1.989205	-0.270379
C	1.025742	0.316410	1.049425
C	-6.216498	1.535816	0.384565
C	1.387246	1.670332	0.823335
C	0.508824	2.471555	0.122381
C	2.689759	2.243494	1.331181
C	3.759941	2.426196	0.237303
C	4.632028	1.187379	-0.009638
C	5.113865	1.024725	-1.450312
C	4.022155	0.546909	-2.402143
H	-2.982270	-0.994603	1.501830
H	-2.765255	0.147669	-1.281688
H	-4.435182	-2.614070	0.462595
H	-4.036930	-2.064492	-1.148082
H	-3.714971	2.140258	-0.115846
H	-3.483874	1.371841	1.420009
H	-0.280360	-2.935609	-1.128327
H	-1.952158	-2.894755	-1.671492
H	-1.006212	-1.413084	-1.686749
H	-2.555741	-4.001181	0.567938
H	-0.876661	-3.913534	1.101175
H	-2.149862	-3.177476	2.081509
H	-6.274575	-1.098105	-0.145679
H	1.578324	-0.289881	1.760399
H	-7.180905	1.036401	0.313677
H	-6.177737	2.315079	-0.380708
H	-6.165369	2.039440	1.353101
H	0.754072	3.498024	-0.117273
H	2.465933	3.213876	1.774929
H	3.084502	1.618963	2.135009
H	4.412095	3.254486	0.514679
H	3.264097	2.742110	-0.685070
H	-2.319994	2.452184	-1.241118
H	5.489823	1.218161	0.663733
H	4.096878	0.269352	0.288436
H	5.944141	0.318362	-1.483636
H	5.505916	1.977199	-1.813712
H	3.158701	1.223786	-2.417343
H	4.356996	0.468152	-3.435883
H	3.727528	-0.501715	-2.154487
Ag	2.097981	-0.336870	-0.842581

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	1.457811
O1	C10	1.335215
O2	C14	1.340308
O2	H46	0.958522
C3	C4	1.534292
C3	C5	1.527328
C3	C6	1.523485
C3	H24	1.096184
C4	C7	1.538096
C4	C8	1.514712
C4	H25	1.098948
C5	C11	1.524398
C5	C12	1.516971
C6	C13	1.501588
C6	H27	1.095808
C6	H26	1.091668
C7	C9	1.509858
C7	H29	1.095494
C7	H28	1.093336
C8	C14	1.403334
C8	C10	1.394155
C9	C16	1.498810
C9	C13	1.328025
C10	C15	1.422260
C11	H32	1.091460
C11	H30	1.091213
C11	H31	1.088797
C12	H35	1.089645
C12	H34	1.089512
C12	H33	1.088676
C13	H36	1.084524
C14	C18	1.396469
C15	Ag54	2.270717
C15	C17	1.419474
C15	H37	1.085550
C16	H39	1.092884
C16	H40	1.092846
C16	H38	1.088357
C17	C19	1.510948
C17	C18	1.380188
C18	H41	1.082229
C19	C20	1.541181
C19	H43	1.091788
C19	H42	1.090253
C20	C21	1.534986
C20	H45	1.093817
C20	H44	1.090095
C21	C22	1.527797
C21	H48	1.103634
C21	H47	1.090958
C22	C23	1.525163
C22	H50	1.092232
C22	H49	1.090604
C23	H53	1.117028
C23	H51	1.097245
C23	H52	1.089468

Total SCF energy

	Value	Units
Total Energy	-1115.66429662	Eh
Nuclear Repulsion	2483.55026489	Eh
Electronic Energy	-3599.21456151	Eh
One Electron Energy	-6491.38730984	Eh
Two Electron Energy	2892.17274833	Eh
Potential Energy	-2136.26154508	Eh
Kinetic Energy	1020.59724846	Eh
Virial Ratio	2.09314845
Dispersion correction	-0.031425308	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-146.40200	147.94088	1.53888
y	33.63943	-33.83237	-0.19293
z	43.91026	-44.73671	-0.82645
μ [Debye]			4.46691

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.66429662	Eh
Final Single Point Energy	-1115.7112177
Nuclear Repulsion	2483.55026489	Eh
Zero point vibrational energy	0.47361786	Eh
Dispersion correction	-0.031425308	Eh


Total enthalpy	-1115.21195282	Eh
Final Gibbs free energy	-1115.28811777	Eh

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