Delta8_THC_Ag_Iso2_13

Title:	Delta8_THC_Ag_Iso2_13
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280923
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_Iso2_13
O	0.124135	1.766418	1.571918
O	-1.103559	-2.720414	0.677718
C	-2.039760	1.515290	0.552361
C	-1.920034	-0.010938	0.519997
C	-1.281866	2.132759	1.729250
C	-3.509143	1.911776	0.459071
C	-2.401369	-0.498464	-0.849059
C	-0.511096	-0.447142	0.860134
C	-3.723506	0.099032	-1.256073
C	0.425874	0.482421	1.387183
C	-1.739232	1.642278	3.096947
C	-1.271190	3.648322	1.670322
C	-4.214707	1.165946	-0.636074
C	-0.135706	-1.820631	0.939459
C	1.726546	0.085314	1.720897
C	-4.436363	-0.595575	-2.376145
C	2.106056	-1.240787	1.631351
C	1.151002	-2.201675	1.289007
C	3.555161	-1.637219	1.738996
C	4.086292	-2.074176	0.359494
C	3.840998	-1.040595	-0.738345
C	3.858015	-1.575896	-2.167200
C	3.004625	-0.734691	-3.105514
H	-1.542784	1.900002	-0.349616
H	-2.596887	-0.438527	1.267743
H	-3.595358	2.983244	0.269701
H	-4.018664	1.731599	1.411604
H	-2.473030	-1.585157	-0.867680
H	-1.646246	-0.230950	-1.619716
H	-1.110855	2.079832	3.871474
H	-2.767888	1.944577	3.287499
H	-1.683947	0.557403	3.190156
H	-2.260227	4.048000	1.887837
H	-0.576327	4.042372	2.410576
H	-0.961475	3.998587	0.685505
H	-5.188216	1.543229	-0.930065
H	2.423350	0.848472	2.040902
H	-5.363624	-0.088418	-2.635925
H	-4.673805	-1.627621	-2.107721
H	-3.810949	-0.635438	-3.272108
H	1.412561	-3.254062	1.287260
H	4.136664	-0.796836	2.120128
H	3.677752	-2.459425	2.445799
H	3.595748	-3.010097	0.078775
H	5.151186	-2.298854	0.437521
H	-0.780229	-3.612465	0.818398
H	2.847929	-0.592692	-0.560581
H	4.529768	-0.198189	-0.635954
H	3.499373	-2.607845	-2.182876
H	4.880468	-1.603242	-2.548134
H	1.918664	-0.834959	-2.850967
H	3.266253	0.323522	-3.071260
H	3.057509	-1.065300	-4.142103
Ag	0.733322	-0.356022	-1.208322

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	1.461437
O1	C10	1.331849
O2	C14	1.347166
O2	H46	0.959212
C3	C4	1.531259
C3	C5	1.529947
C3	C6	1.524792
C3	H24	1.099341
C4	C7	1.530908
C4	C8	1.513629
C4	H25	1.095485
C5	C11	1.523270
C5	C12	1.516746
C6	C13	1.501141
C6	H27	1.095169
C6	H26	1.091484
C7	C9	1.506887
C7	H29	1.111614
C7	H28	1.089212
C8	Ag54	2.415655
C8	C14	1.426072
C8	C10	1.421190
C9	C16	1.498401
C9	C13	1.328150
C10	C15	1.400288
C11	H32	1.090274
C11	H30	1.089130
C11	H31	1.088957
C12	H35	1.090171
C12	H34	1.089076
C12	H33	1.088692
C13	H36	1.084663
C14	C18	1.386721
C15	C17	1.382241
C15	H37	1.081827
C16	H40	1.093381
C16	H39	1.092497
C16	H38	1.088351
C17	C19	1.506204
C17	C18	1.397367
C18	H41	1.084405
C19	C20	1.541447
C19	H43	1.091156
C19	H42	1.090711
C20	C21	1.527648
C20	H44	1.093336
C20	H45	1.091131
C21	C22	1.525930
C21	H47	1.103813
C21	H48	1.092948
C22	C23	1.521951
C22	H49	1.092606
C22	H50	1.091453
C23	H51	1.119892
C23	H52	1.090613
C23	H53	1.089319

Total SCF energy

	Value	Units
Total Energy	-1115.66204953	Eh
Nuclear Repulsion	2519.30184647	Eh
Electronic Energy	-3634.96389600	Eh
One Electron Energy	-6563.11510436	Eh
Two Electron Energy	2928.15120836	Eh
Potential Energy	-2136.26105177	Eh
Kinetic Energy	1020.59900225	Eh
Virial Ratio	2.09314437
Dispersion correction	-0.032759114	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-47.04180	48.06096	1.01916
y	16.41117	-17.27124	-0.86007
z	78.31473	-78.88040	-0.56566
μ [Debye]			3.68199

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.66204953	Eh
Final Single Point Energy	-1115.70735426
Nuclear Repulsion	2519.30184647	Eh
Zero point vibrational energy	0.47237342	Eh
Dispersion correction	-0.032759114	Eh


Total enthalpy	-1115.20898252	Eh
Final Gibbs free energy	-1115.28564924	Eh

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