Delta9_THC_Ag_Iso1_126

Title:	Delta9_THC_Ag_Iso1_126
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280880
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_126
O	-0.466955	1.658500	1.206625
O	-1.426470	-2.950968	0.930320
C	-2.690894	1.166488	0.457099
C	-2.505278	-0.337352	0.667999
C	-1.875753	1.985047	1.454588
C	-4.183412	1.464176	0.392099
C	-1.036454	-0.650608	0.838738
C	-4.781608	0.798822	-0.846875
C	-3.178071	-1.068121	-0.474746
C	-4.205487	-0.559977	-1.149804
C	-0.113536	0.389838	1.021062
C	-2.174713	1.682220	2.915307
C	-1.951026	3.475257	1.180302
C	-0.533316	-1.948801	0.935566
C	1.285745	0.139276	1.060660
C	-4.866290	-1.307939	-2.268250
C	1.758265	-1.197737	1.098712
C	0.838211	-2.220236	1.049897
C	3.231631	-1.479641	1.263076
C	4.149627	-1.111281	0.086597
C	4.077865	-2.003165	-1.154963
C	2.902738	-1.784081	-2.108494
C	2.990526	-2.618889	-3.380948
H	-2.267700	1.408487	-0.527343
H	-3.011446	-0.627985	1.597213
H	-4.670221	1.082569	1.293379
H	-4.375132	2.536548	0.356892
H	-5.865697	0.711616	-0.740484
H	-4.627682	1.437015	-1.724305
H	-2.825834	-2.061215	-0.718362
H	-1.980572	0.640052	3.167612
H	-3.221035	1.894147	3.134724
H	-1.559393	2.308065	3.560410
H	-2.921006	3.870984	1.475862
H	-1.796835	3.688094	0.122049
H	-1.186002	3.996407	1.754471
H	1.924790	0.951599	1.391335
H	-5.913991	-1.507319	-2.032223
H	-4.858138	-0.717882	-3.187956
H	-4.374716	-2.259329	-2.465432
H	1.170139	-3.250384	1.113995
H	3.362498	-2.538812	1.491388
H	3.577618	-0.932327	2.142971
H	3.994826	-0.060134	-0.193458
H	5.173285	-1.150430	0.461979
H	-0.992172	-3.796818	1.053621
H	4.077496	-3.052815	-0.846658
H	4.997276	-1.862125	-1.727866
H	1.956243	-2.018922	-1.604416
H	2.913600	-0.712759	-2.428015
H	2.143368	-2.438391	-4.041576
H	3.001235	-3.680980	-3.134492
H	3.904002	-2.393643	-3.931338
Ag	1.493097	0.338536	-1.201832

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	1.467253
O1	C11	1.329978
O2	C14	1.342420
O2	H46	0.958791
C3	C4	1.529858
C3	C5	1.526263
C3	C6	1.523303
C3	H24	1.098537
C4	C9	1.514114
C4	C7	1.511531
C4	H25	1.097320
C5	C12	1.521441
C5	C13	1.517111
C6	C8	1.528264
C6	H26	1.093121
C6	H27	1.089944
C7	C11	1.402693
C7	C14	1.395646
C8	C10	1.506657
C8	H29	1.095841
C8	H28	1.092782
C9	C10	1.330225
C9	H30	1.081506
C10	C16	1.499009
C11	C15	1.422089
C12	H32	1.089884
C12	H31	1.089708
C12	H33	1.089247
C13	H35	1.090401
C13	H36	1.089279
C13	H34	1.088493
C14	C18	1.402795
C15	Ag54	2.280695
C15	C17	1.418565
C15	H37	1.085170
C16	H39	1.092746
C16	H38	1.092309
C16	H40	1.088884
C17	C19	1.509070
C17	C18	1.376367
C18	H41	1.084200
C19	C20	1.537045
C19	H43	1.092463
C19	H42	1.091373
C20	C21	1.530385
C20	H44	1.098774
C20	H45	1.091018
C21	C22	1.529099
C21	H47	1.093991
C21	H48	1.092441
C22	C23	1.524385
C22	H50	1.118008
C22	H49	1.097769
C23	H52	1.090363
C23	H53	1.090002
C23	H51	1.089351

Total SCF energy

	Value	Units
Total Energy	-1115.65473947	Eh
Nuclear Repulsion	2476.78924658	Eh
Electronic Energy	-3592.44398605	Eh
One Electron Energy	-6479.09663458	Eh
Two Electron Energy	2886.65264853	Eh
Potential Energy	-2136.30020600	Eh
Kinetic Energy	1020.64546653	Eh
Virial Ratio	2.09308744
Dispersion correction	-0.031071667	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-115.23255	116.70164	1.46909
y	-39.47103	38.92811	-0.54292
z	68.65820	-69.13738	-0.47917
μ [Debye]			4.16310

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.65473947	Eh
Final Single Point Energy	-1115.70729286
Nuclear Repulsion	2476.78924658	Eh
Zero point vibrational energy	0.47344506	Eh
Dispersion correction	-0.031071667	Eh


Total enthalpy	-1115.20784764	Eh
Final Gibbs free energy	-1115.28500655	Eh

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