Delta9_THC_Ag_Iso1_5

Title:	Delta9_THC_Ag_Iso1_5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280869
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
Delta9_THC_Ag_Iso1_5
O	-0.628946	1.281130	-1.257127
O	-1.265602	-2.655607	1.387388
C	-2.854311	1.094729	-0.383677
C	-2.486654	-0.143614	0.440289
C	-1.666622	2.037522	-0.560508
C	-4.115964	1.700122	0.220877
C	-1.139505	-0.686619	0.022014
C	-5.284963	0.718735	0.093476
C	-3.636121	-1.127901	0.317325
C	-4.899747	-0.734182	0.180048
C	-0.310994	0.062240	-0.815421
C	-1.075059	2.556024	0.743824
C	-1.977448	3.181314	-1.507579
C	-0.643253	-1.919625	0.458009
C	0.933342	-0.446584	-1.279060
C	-6.025733	-1.713268	0.048133
C	1.322226	-1.772077	-0.933203
C	0.547635	-2.468445	-0.037241
C	2.555146	-2.395096	-1.543383
C	3.883017	-1.765195	-1.097988
C	4.175406	-1.937480	0.394850
C	5.212462	-0.967920	0.962535
C	4.710897	0.467833	1.099584
H	-3.096158	0.744799	-1.393623
H	-2.407511	0.167737	1.492154
H	-3.936744	1.933870	1.273787
H	-4.380550	2.636809	-0.269268
H	-6.045785	0.936664	0.846990
H	-5.785304	0.862316	-0.869991
H	-3.429782	-2.192699	0.287294
H	-0.748794	1.747234	1.400133
H	-1.813054	3.144256	1.288150
H	-0.222903	3.204269	0.535178
H	-1.060438	3.709572	-1.766304
H	-2.657649	3.893227	-1.043370
H	-2.431636	2.810808	-2.426139
H	1.367392	0.041872	-2.147370
H	-6.561871	-1.559569	-0.890994
H	-5.674628	-2.743392	0.078637
H	-6.751410	-1.574615	0.852472
H	0.826624	-3.458830	0.296537
H	2.477875	-2.322993	-2.630340
H	2.562599	-3.458599	-1.300407
H	4.694017	-2.213493	-1.674739
H	3.885230	-0.707298	-1.386840
H	-2.088845	-2.249969	1.669973
H	4.507110	-2.962779	0.568214
H	3.250135	-1.839468	0.980358
H	5.524159	-1.317638	1.947406
H	6.108499	-0.970346	0.337761
H	3.819093	0.505325	1.764112
H	4.529452	0.938878	0.120500
H	5.427068	1.124112	1.592606
Ag	2.268699	0.549139	0.247193

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	1.460883
O1	C11	1.334875
O2	C14	1.338930
O2	H46	0.960274
C3	C4	1.532183
C3	C5	1.526674
C3	C6	1.524387
C3	H24	1.095870
C4	C9	1.518294
C4	C7	1.511496
C4	H25	1.099829
C5	C12	1.523179
C5	C13	1.517174
C6	C8	1.531636
C6	H26	1.093333
C6	H27	1.089785
C7	C14	1.398807
C7	C11	1.395893
C8	C10	1.505607
C8	H29	1.095091
C8	H28	1.092761
C9	C10	1.330643
C9	H30	1.085022
C10	C16	1.497950
C11	C15	1.422053
C12	H31	1.091481
C12	H33	1.090837
C12	H32	1.089470
C13	H36	1.089639
C13	H34	1.089451
C13	H35	1.088569
C14	C18	1.401674
C15	Ag54	2.259224
C15	C17	1.424001
C15	H37	1.086716
C16	H38	1.092258
C16	H40	1.092151
C16	H39	1.088743
C17	C19	1.510154
C17	C18	1.373924
C18	H41	1.081714
C19	C20	1.535706
C19	H42	1.092083
C19	H43	1.090931
C20	C21	1.530927
C20	H45	1.096625
C20	H44	1.091482
C21	C22	1.528986
C21	H48	1.099342
C21	H47	1.091476
C22	C23	1.527002
C22	H50	1.092351
C22	H49	1.090609
C23	H51	1.112797
C23	H52	1.101549
C23	H53	1.089346

Total SCF energy

	Value	Units
Total Energy	-1115.66348101	Eh
Nuclear Repulsion	2465.28023512	Eh
Electronic Energy	-3580.94371613	Eh
One Electron Energy	-6455.14219963	Eh
Two Electron Energy	2874.19848349	Eh
Potential Energy	-2136.25706191	Eh
Kinetic Energy	1020.59358090	Eh
Virial Ratio	2.09315158
Dispersion correction	-0.031013615	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-154.54146	155.84640	1.30494
y	-40.81579	41.40887	0.59308
z	-17.61563	18.10493	0.48930
μ [Debye]			3.84981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.66348101	Eh
Final Single Point Energy	-1115.71246199
Nuclear Repulsion	2465.28023512	Eh
Zero point vibrational energy	0.47394385	Eh
Dispersion correction	-0.031013615	Eh


Total enthalpy	-1115.21301171	Eh
Final Gibbs free energy	-1115.28874608	Eh

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