Delta9_THC_Ag_Iso1_21

Title:	Delta9_THC_Ag_Iso1_21
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280873
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
Delta9_THC_Ag_Iso1_21
O	-0.597181	1.279937	-1.315309
O	-1.359381	-2.653913	1.300092
C	-2.851931	1.094291	-0.498100
C	-2.490751	-0.126422	0.363025
C	-1.664574	2.041026	-0.671553
C	-4.135311	1.750111	0.028461
C	-1.133826	-0.663673	-0.011635
C	-5.042724	0.772384	0.812175
C	-3.633188	-1.106334	0.200433
C	-4.874041	-0.665331	0.394168
C	-0.281906	0.076114	-0.832332
C	-1.103695	2.598177	0.631346
C	-1.972121	3.154146	-1.654654
C	-0.670890	-1.907238	0.430339
C	0.982049	-0.432994	-1.238099
C	-6.094735	-1.508249	0.216839
C	1.361084	-1.753781	-0.861111
C	0.546148	-2.452039	-0.003128
C	2.624628	-2.374532	-1.408223
C	3.927161	-1.728877	-0.913355
C	4.157495	-1.884528	0.592146
C	5.163062	-0.901802	1.193163
C	4.647166	0.531899	1.293741
H	-3.054907	0.702920	-1.499066
H	-2.454646	0.199697	1.413380
H	-3.896598	2.591812	0.681007
H	-4.690959	2.164364	-0.812157
H	-4.807363	0.844038	1.878916
H	-6.083860	1.079755	0.718383
H	-3.450260	-2.109527	-0.170907
H	-0.801612	1.807808	1.321032
H	-1.842344	3.213532	1.142519
H	-0.239613	3.229447	0.419786
H	-2.354597	2.745888	-2.589705
H	-1.071401	3.727649	-1.871251
H	-2.717069	3.832440	-1.240654
H	1.449056	0.044539	-2.095311
H	-6.742176	-1.086016	-0.554874
H	-5.845579	-2.530956	-0.061839
H	-6.680025	-1.534989	1.138747
H	0.808582	-3.444089	0.338922
H	2.594517	-2.317646	-2.498541
H	2.629619	-3.434842	-1.151168
H	4.765396	-2.174841	-1.451382
H	3.933282	-0.673484	-1.211528
H	-2.224239	-2.273607	1.485305
H	4.489315	-2.905428	0.789512
H	3.207622	-1.788369	1.136951
H	5.433933	-1.238775	2.194492
H	6.084948	-0.905645	0.607263
H	5.335800	1.196607	1.814048
H	3.725249	0.568211	1.916242
H	4.508106	0.994131	0.303730
Ag	2.245274	0.587032	0.329729

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	1.460481
O1	C11	1.334861
O2	C14	1.337166
O2	H46	0.962765
C3	C4	1.536921
C3	C6	1.534415
C3	C5	1.528466
C3	H24	1.093757
C4	C9	1.513878
C4	C7	1.506736
C4	H25	1.100410
C5	C12	1.523991
C5	C13	1.516611
C6	C8	1.547112
C6	H26	1.091449
C6	H27	1.089490
C7	C14	1.398608
C7	C11	1.395205
C8	C10	1.506721
C8	H28	1.094744
C8	H29	1.089605
C9	C10	1.331065
C9	H30	1.085243
C10	C16	1.494005
C11	C15	1.421767
C12	H31	1.091606
C12	H33	1.090824
C12	H32	1.088835
C13	H34	1.089625
C13	H35	1.089549
C13	H36	1.089232
C14	C18	1.402100
C15	Ag54	2.257050
C15	C17	1.424874
C15	H37	1.086713
C16	H40	1.092334
C16	H38	1.092246
C16	H39	1.088885
C17	C19	1.510366
C17	C18	1.373980
C18	H41	1.081681
C19	C20	1.535694
C19	H42	1.092216
C19	H43	1.091036
C20	C21	1.530952
C20	H45	1.096722
C20	H44	1.091327
C21	C22	1.529097
C21	H48	1.099235
C21	H47	1.091464
C22	C23	1.527011
C22	H50	1.092322
C22	H49	1.090679
C23	H52	1.112995
C23	H53	1.101416
C23	H51	1.089391

Total SCF energy

	Value	Units
Total Energy	-1115.66503462	Eh
Nuclear Repulsion	2480.03183534	Eh
Electronic Energy	-3595.69686996	Eh
One Electron Energy	-6484.51736420	Eh
Two Electron Energy	2888.82049424	Eh
Potential Energy	-2136.24926248	Eh
Kinetic Energy	1020.58422785	Eh
Virial Ratio	2.09316312
Dispersion correction	-0.031248170	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-152.93457	154.15150	1.21694
y	-40.37670	40.97995	0.60324
z	-18.50779	19.03396	0.52617
μ [Debye]			3.70239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.66503462	Eh
Nuclear Repulsion	2480.03183534	Eh
Zero point vibrational energy	0.47389111	Eh
Dispersion correction	-0.031248170	Eh

Report data

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