Delta8_THC_Ag_Iso1_29

Title:	Delta8_THC_Ag_Iso1_29
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280931
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_Iso1_29
O	-0.336457	-1.731553	-0.830957
O	-1.472418	2.818015	-1.293439
C	-2.633895	-1.240338	-0.325567
C	-2.460302	0.242644	-0.663627
C	-1.709634	-2.133325	-1.151915
C	-4.111217	-1.607859	-0.392990
C	-3.124093	1.061729	0.449357
C	-1.000637	0.573796	-0.861157
C	-4.514839	0.572626	0.768322
C	-0.032240	-0.437209	-0.843791
C	-1.885959	-2.002796	-2.658546
C	-1.772405	-3.585356	-0.719015
C	-4.950338	-0.612831	0.356662
C	-0.543007	1.863577	-1.135045
C	1.358767	-0.136837	-0.882509
C	-5.367975	1.516627	1.560670
C	1.780512	1.199378	-1.119403
C	0.820045	2.173504	-1.257546
C	3.246786	1.516401	-1.284961
C	4.110769	1.529708	-0.012066
C	3.918654	2.720647	0.934533
C	2.703499	2.705751	1.867125
C	2.773083	1.671742	2.992679
H	-2.314663	-1.373584	0.716720
H	-2.996935	0.459989	-1.593784
H	-4.271098	-2.599950	0.034052
H	-4.447501	-1.668116	-1.433805
H	-3.177324	2.112001	0.165553
H	-2.505235	1.024310	1.355658
H	-1.160067	-2.632466	-3.171581
H	-2.882102	-2.329526	-2.953254
H	-1.752494	-0.977496	-3.003005
H	-2.720018	-4.030921	-1.016876
H	-0.969903	-4.150796	-1.191155
H	-1.672092	-3.675420	0.362920
H	-5.970381	-0.907795	0.578319
H	2.033341	-0.960240	-1.097737
H	-5.521997	2.452192	1.017688
H	-4.885812	1.775146	2.507141
H	-6.342769	1.086674	1.784253
H	1.112457	3.195443	-1.471370
H	3.671971	0.781060	-1.971611
H	3.339723	2.485532	-1.778149
H	5.150925	1.537447	-0.341653
H	4.001739	0.575605	0.519405
H	-1.066818	3.655871	-1.523599
H	4.816291	2.814842	1.550964
H	3.880309	3.631882	0.332385
H	1.781615	2.588629	1.289156
H	2.620307	3.687553	2.336762
H	1.860547	1.648172	3.590621
H	3.025570	0.639975	2.654443
H	3.594219	1.883882	3.679265
Ag	1.583761	-0.099941	1.360826

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	1.466305
O1	C10	1.329676
O2	C14	1.341583
O2	H46	0.958899
C3	C4	1.530900
C3	C5	1.527919
C3	C6	1.523843
C3	H24	1.098192
C4	C7	1.533053
C4	C8	1.509736
C4	H25	1.095630
C5	C11	1.522519
C5	C12	1.516488
C6	C13	1.502060
C6	H27	1.095451
C6	H26	1.091866
C7	C9	1.508355
C7	H29	1.098074
C7	H28	1.089243
C8	C10	1.400081
C8	C14	1.395699
C9	C16	1.498931
C9	C13	1.328319
C10	C15	1.423595
C11	H32	1.089819
C11	H30	1.089316
C11	H31	1.088993
C12	H35	1.090302
C12	H34	1.089334
C12	H33	1.088678
C13	H36	1.084723
C14	C18	1.403201
C15	Ag54	2.254891
C15	C17	1.421076
C15	H37	1.085986
C16	H39	1.093216
C16	H38	1.092627
C16	H40	1.088610
C17	C19	1.509262
C17	C18	1.374955
C18	H41	1.084244
C19	C20	1.538475
C19	H42	1.092244
C19	H43	1.091369
C20	C21	1.533393
C20	H45	1.097571
C20	H44	1.091152
C21	C22	1.531846
C21	H47	1.092983
C21	H48	1.092887
C22	C23	1.529996
C22	H49	1.094365
C22	H50	1.091520
C23	H52	1.114763
C23	H51	1.091243
C23	H53	1.091177

Total SCF energy

	Value	Units
Total Energy	-1115.65941581	Eh
Nuclear Repulsion	2483.42548880	Eh
Electronic Energy	-3599.08490461	Eh
One Electron Energy	-6492.19779662	Eh
Two Electron Energy	2893.11289201	Eh
Potential Energy	-2136.29521474	Eh
Kinetic Energy	1020.63579893	Eh
Virial Ratio	2.09310237
Dispersion correction	-0.031804390	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-120.28895	122.01944	1.73049
y	28.43453	-27.57945	0.85508
z	-82.37891	82.87741	0.49851
μ [Debye]			5.06721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.65941581	Eh
Nuclear Repulsion	2483.4254888	Eh
Zero point vibrational energy	0.47354265	Eh
Dispersion correction	-0.031804390	Eh

Report data

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