Delta8_THC_Ag_Iso3_12

Title:	Delta8_THC_Ag_Iso3_12
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280892
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2Ag
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

54
Delta8_THC_Ag_Iso3_12
O	-0.752164	2.267948	0.212134
O	-0.333567	-2.031825	2.100604
C	-2.686651	0.874149	-0.086826
C	-2.061638	-0.278971	0.702737
C	-2.205048	2.238191	0.405196
C	-4.200478	0.703961	-0.127760
C	-2.297265	-1.573074	-0.084759
C	-0.602577	-0.003283	0.976344
C	-3.732217	-1.722847	-0.524858
C	-0.033466	1.229179	0.627283
C	-2.478579	2.510630	1.878133
C	-2.708936	3.375370	-0.462511
C	-4.577941	-0.698704	-0.509375
C	0.232474	-0.906727	1.635532
C	1.365720	1.458123	0.736656
C	-4.137056	-3.098921	-0.959838
C	2.186107	0.491900	1.373155
C	1.601766	-0.669519	1.825387
C	3.651257	0.769585	1.603929
C	4.558806	0.802121	0.363417
C	4.859756	-0.538459	-0.311423
C	3.778790	-1.118189	-1.224831
C	4.213092	-2.383247	-1.955543
H	-2.324539	0.791342	-1.120440
H	-2.584933	-0.378666	1.660107
H	-4.635856	1.397240	-0.850241
H	-4.645219	0.957087	0.840737
H	-2.020940	-2.437911	0.516855
H	-1.640310	-1.594195	-0.964544
H	-3.550781	2.529015	2.067894
H	-2.034840	1.755944	2.527141
H	-2.070850	3.481735	2.156134
H	-3.775546	3.528841	-0.307522
H	-2.193279	4.299151	-0.203016
H	-2.538453	3.166709	-1.518992
H	-5.610185	-0.861033	-0.800497
H	1.708441	2.483353	0.639789
H	-5.170488	-3.125102	-1.300938
H	-4.028009	-3.814157	-0.141084
H	-3.501114	-3.451820	-1.775993
H	2.200236	-1.410042	2.344035
H	3.732392	1.736693	2.105391
H	4.041931	0.028700	2.303536
H	5.509123	1.234114	0.680605
H	4.160758	1.514570	-0.372657
H	0.303585	-2.560621	2.584043
H	5.768231	-0.423220	-0.907013
H	5.097951	-1.283131	0.453775
H	3.548156	-0.356854	-2.010319
H	2.876824	-1.346615	-0.642206
H	5.094633	-2.195516	-2.568530
H	4.464361	-3.164934	-1.238119
H	3.425288	-2.765823	-2.603404
Ag	1.780992	0.697389	-1.372796

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	1.465957
O1	C10	1.329630
O2	C14	1.342587
O2	H46	0.958802
C3	C4	1.530927
C3	C5	1.527952
C3	C6	1.523913
C3	H24	1.098335
C4	C7	1.533092
C4	C8	1.509875
C4	H25	1.095598
C5	C11	1.522690
C5	C12	1.516573
C6	C13	1.501858
C6	H27	1.095378
C6	H26	1.091865
C7	C9	1.508379
C7	H29	1.098207
C7	H28	1.089146
C8	C10	1.401675
C8	C14	1.395726
C9	C16	1.498894
C9	C13	1.328291
C10	C15	1.422005
C11	H31	1.089801
C11	H32	1.089299
C11	H30	1.089020
C12	H35	1.090301
C12	H34	1.089317
C12	H33	1.088684
C13	H36	1.084726
C14	C18	1.402595
C15	Ag54	2.280560
C15	C17	1.418363
C15	H37	1.085328
C16	H40	1.093192
C16	H39	1.092617
C16	H38	1.088585
C17	C19	1.508983
C17	C18	1.376540
C18	H41	1.084222
C19	C20	1.537392
C19	H42	1.092403
C19	H43	1.091323
C20	C21	1.530730
C20	H45	1.099014
C20	H44	1.091022
C21	C22	1.529343
C21	H48	1.093984
C21	H47	1.092398
C22	C23	1.524116
C22	H49	1.117951
C22	H50	1.097804
C23	H52	1.090352
C23	H51	1.090005
C23	H53	1.089368

Total SCF energy

	Value	Units
Total Energy	-1108.71585296	Eh
Nuclear Repulsion	2458.41931118	Eh
Electronic Energy	-3567.13516414	Eh
One Electron Energy	-6439.76254492	Eh
Two Electron Energy	2872.62738078	Eh
Potential Energy	-2127.46368363	Eh
Kinetic Energy	1018.74783067	Eh
Virial Ratio	2.08831236
DLPNO-CCSD(T) CCSD Energy	-1113.44158319	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.63505384
T1 diagnostic	0.010060962

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-107.87422	109.94477	2.07055
y	-39.67017	39.48362	-0.18654
z	88.51712	-88.83373	-0.31661
μ [Debye]			5.34517

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1108.71585296	Eh
Final Single Point Energy	-1113.63505384
Nuclear Repulsion	2458.41931118	Eh
DLPNO-CCSD(T) CCSD Energy	-1113.44158319	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.63505384

Report data

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