Delta9_THC_Ag_Iso1_82

Title:	Delta9_THC_Ag_Iso1_82
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280835
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2Ag
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

54
Delta9_THC_Ag_Iso1_82
O	-0.712369	1.221666	-1.267597
O	-1.228027	-2.518985	1.673801
C	-2.925283	1.023103	-0.348792
C	-2.488510	-0.117214	0.584489
C	-1.780152	1.993164	-0.638220
C	-4.210640	1.671551	0.179831
C	-1.124140	-0.630938	0.204009
C	-5.064070	0.716059	1.048122
C	-3.595724	-1.148267	0.532049
C	-4.847169	-0.740878	0.730805
C	-0.331188	0.073021	-0.704113
C	-1.190735	2.662702	0.597556
C	-2.162962	3.020912	-1.685613
C	-0.597928	-1.817820	0.724405
C	0.936779	-0.419018	-1.114356
C	-6.037345	-1.640731	0.653427
C	1.385469	-1.684182	-0.643181
C	0.625731	-2.347045	0.292065
C	2.648582	-2.299777	-1.196438
C	3.982870	-1.624548	-0.839578
C	4.494742	-1.812151	0.590691
C	3.855791	-0.949353	1.679466
C	4.510856	-1.110109	3.046319
H	-3.151032	0.551815	-1.309602
H	-2.431869	0.286352	1.606709
H	-3.976629	2.556121	0.774938
H	-4.803831	2.020417	-0.664778
H	-4.813582	0.872165	2.102247
H	-6.118268	0.974949	0.954308
H	-3.383776	-2.168996	0.230328
H	-0.847495	1.935316	1.335803
H	-1.926894	3.299888	1.084823
H	-0.350630	3.295119	0.307006
H	-2.915963	3.702778	-1.292684
H	-2.564098	2.533147	-2.573495
H	-1.291471	3.605993	-1.977714
H	1.368982	0.017915	-2.009903
H	-6.596340	-1.619967	1.591596
H	-6.721283	-1.302724	-0.128256
H	-5.754863	-2.671298	0.444172
H	0.939430	-3.299629	0.697747
H	2.558463	-2.310845	-2.285199
H	2.691581	-3.344053	-0.883190
H	4.734598	-2.034655	-1.515644
H	3.941235	-0.554291	-1.089257
H	-2.104419	-2.162973	1.852898
H	5.568616	-1.611574	0.597542
H	4.385560	-2.861965	0.877705
H	3.984695	0.123524	1.388824
H	2.789893	-1.190815	1.777258
H	4.426043	-2.143474	3.383460
H	4.040447	-0.475448	3.796366
H	5.570184	-0.856858	3.002994
Ag	2.178149	0.730410	0.407887

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	1.459961
O1	C11	1.334990
O2	C14	1.337913
O2	H46	0.962748
C3	C4	1.536915
C3	C6	1.533646
C3	C5	1.528434
C3	H24	1.093723
C4	C9	1.513850
C4	C7	1.506713
C4	H25	1.100458
C5	C12	1.524085
C5	C13	1.516523
C6	C8	1.547655
C6	H26	1.091502
C6	H27	1.089471
C7	C14	1.398714
C7	C11	1.396072
C8	C10	1.506785
C8	H28	1.094666
C8	H29	1.089568
C9	C10	1.331009
C9	H30	1.085286
C10	C16	1.494069
C11	C15	1.420613
C12	H31	1.091748
C12	H33	1.090939
C12	H32	1.088745
C13	H35	1.089568
C13	H36	1.089559
C13	H34	1.089195
C14	C18	1.401549
C15	Ag54	2.275831
C15	C17	1.422662
C15	H37	1.086147
C16	H38	1.092276
C16	H39	1.092267
C16	H40	1.088877
C17	C19	1.510134
C17	C18	1.375236
C18	H41	1.081851
C19	C20	1.537403
C19	H42	1.092540
C19	H43	1.091094
C20	C21	1.530646
C20	H45	1.099783
C20	H44	1.091031
C21	C22	1.529088
C21	H48	1.093804
C21	H47	1.092467
C22	C23	1.524218
C22	H49	1.118997
C22	H50	1.097272
C23	H51	1.090275
C23	H53	1.090041
C23	H52	1.089335

Total SCF energy

	Value	Units
Total Energy	-1108.70517944	Eh
Nuclear Repulsion	2448.77303142	Eh
Electronic Energy	-3557.47821086	Eh
One Electron Energy	-6420.13864849	Eh
Two Electron Energy	2862.66043763	Eh
Potential Energy	-2127.43956967	Eh
Kinetic Energy	1018.73439023	Eh
Virial Ratio	2.08831624
DLPNO-CCSD(T) CCSD Energy	-1113.43396354	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.62791201
T1 diagnostic	0.010109479

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-153.44741	154.57303	1.12563
y	-55.66433	56.42912	0.76479
z	-5.98700	6.42238	0.43537
μ [Debye]			3.63173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1108.70517944	Eh
Nuclear Repulsion	2448.77303142	Eh
DLPNO-CCSD(T) CCSD Energy	-1113.43396354	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.62791201

Report data

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