Delta8_THC_Ag_Iso3_2

Title:	Delta8_THC_Ag_Iso3_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280913
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2Ag
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

54
Delta8_THC_Ag_Iso3_2
O	-0.654095	2.305963	0.084475
O	-0.322274	-1.907978	2.215011
C	-2.563518	0.877962	-0.234508
C	-1.956296	-0.243586	0.612015
C	-2.111007	2.264093	0.227166
C	-4.074084	0.689586	-0.318220
C	-2.164678	-1.567228	-0.128836
C	-0.507166	0.047005	0.926341
C	-3.584151	-1.750686	-0.602268
C	0.060762	1.314222	0.610497
C	-2.441905	2.582979	1.679006
C	-2.597228	3.363238	-0.697720
C	-4.432294	-0.729731	-0.653519
C	0.284803	-0.806844	1.735403
C	1.422801	1.569139	0.848875
C	-3.967031	-3.147110	-0.988551
C	2.205557	0.647577	1.532546
C	1.613489	-0.515922	2.021034
C	3.692033	0.862295	1.630681
C	4.363814	0.594945	0.272334
C	4.293156	-0.866203	-0.183256
C	4.376700	-1.055501	-1.697353
C	3.072575	-0.731893	-2.423992
H	-2.168470	0.765887	-1.254475
H	-2.502362	-0.312918	1.558932
H	-4.490959	1.349712	-1.081075
H	-4.552612	0.976765	0.624141
H	-1.882800	-2.407818	0.504137
H	-1.487699	-1.607239	-1.002326
H	-2.042923	3.562195	1.940052
H	-3.520375	2.608238	1.827966
H	-2.023864	1.851362	2.370714
H	-2.381316	3.122390	-1.738838
H	-3.670931	3.506913	-0.589180
H	-2.103311	4.301876	-0.450453
H	-5.455844	-0.909909	-0.963954
H	1.821515	2.525887	0.536835
H	-3.310293	-3.528362	-1.775040
H	-4.991683	-3.195912	-1.352367
H	-3.872444	-3.826791	-0.138429
H	2.197852	-1.214921	2.608351
H	3.897846	1.889244	1.935380
H	4.117211	0.209338	2.394819
H	5.408970	0.903763	0.324027
H	3.898041	1.249487	-0.470937
H	0.269430	-2.397183	2.789754
H	5.094341	-1.428446	0.299293
H	3.364480	-1.332307	0.171212
H	4.652491	-2.085580	-1.925753
H	5.169144	-0.426064	-2.108564
H	3.146638	-0.825418	-3.506365
H	2.301336	-1.489891	-2.142986
H	2.756030	0.305008	-2.234741
Ag	0.919948	-0.420119	-1.010303

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	1.464482
O1	C10	1.330891
O2	C14	1.345757
O2	H46	0.959044
C3	C4	1.530748
C3	C5	1.529467
C3	C6	1.524566
C3	H24	1.099526
C4	C7	1.531114
C4	C8	1.511033
C4	H25	1.095284
C5	C11	1.522833
C5	C12	1.516557
C6	C13	1.501733
C6	H27	1.095219
C6	H26	1.091558
C7	C9	1.507547
C7	H29	1.105842
C7	H28	1.089358
C8	Ag54	2.450602
C8	C10	1.424127
C8	C14	1.418046
C9	C16	1.498603
C9	C13	1.328278
C10	C15	1.406043
C11	H32	1.090175
C11	H30	1.089126
C11	H31	1.089002
C12	H33	1.090208
C12	H35	1.089099
C12	H34	1.088697
C13	H36	1.084661
C14	C18	1.389830
C15	C17	1.389025
C15	H37	1.082455
C16	H38	1.093262
C16	H40	1.092529
C16	H39	1.088419
C17	C19	1.505106
C17	C18	1.393878
C18	H41	1.083984
C19	C20	1.538789
C19	H43	1.091346
C19	H42	1.090791
C20	C21	1.532158
C20	H45	1.094450
C20	H44	1.091051
C21	C22	1.528170
C21	H48	1.097880
C21	H47	1.091269
C22	C23	1.527569
C22	H50	1.092361
C22	H49	1.090546
C23	H52	1.117289
C23	H53	1.100536
C23	H51	1.088928

Total SCF energy

	Value	Units
Total Energy	-1115.67170352	Eh
Nuclear Repulsion	2541.63036606	Eh
Electronic Energy	-3657.30206957	Eh
One Electron Energy	-6607.37675753	Eh
Two Electron Energy	2950.07468796	Eh
Potential Energy	-2136.23551916	Eh
Kinetic Energy	1020.56381565	Eh
Virial Ratio	2.09319151
Dispersion correction	-0.032744587	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-60.99959	62.42497	1.42538
y	30.06854	-30.57723	-0.50869
z	61.72866	-61.86489	-0.13623
μ [Debye]			3.86239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.67170352	Eh
Nuclear Repulsion	2541.63036606	Eh
Zero point vibrational energy	0.47312376	Eh
Dispersion correction	-0.032744587	Eh

Report data

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