Delta8_THC_Ag_Iso1_42

Title:	Delta8_THC_Ag_Iso1_42
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280902
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_Iso1_42
O	-0.453434	-1.610349	-1.114381
O	-1.618503	2.946284	-0.818670
C	-2.709538	-1.223010	-0.383777
C	-2.561711	0.295227	-0.514814
C	-1.845489	-1.976850	-1.393716
C	-4.187484	-1.594171	-0.398849
C	-3.145900	0.937275	0.748873
C	-1.119667	0.667290	-0.764427
C	-4.510504	0.392443	1.089406
C	-0.152130	-0.324308	-0.962272
C	-2.127954	-1.631832	-2.849576
C	-1.876353	-3.476903	-1.173314
C	-4.972682	-0.726630	0.543164
C	-0.681933	1.987767	-0.871992
C	1.232182	-0.008172	-1.054474
C	-5.306812	1.204898	2.065576
C	1.636008	1.353459	-1.127046
C	0.670116	2.327174	-1.040443
C	3.088411	1.706701	-1.337365
C	3.990060	1.358479	-0.145483
C	3.661083	2.137421	1.135384
C	3.839757	1.331547	2.419363
C	3.638850	2.144098	3.687454
H	-2.316467	-1.501780	0.602920
H	-3.163101	0.638371	-1.363894
H	-4.314835	-2.638996	-0.108622
H	-4.597644	-1.508513	-1.410945
H	-3.219822	2.016842	0.625419
H	-2.465125	0.775310	1.594864
H	-1.440763	-2.174112	-3.497867
H	-3.142787	-1.922025	-3.117596
H	-2.018238	-0.566435	-3.050926
H	-1.700994	-3.722030	-0.125534
H	-2.841874	-3.884945	-1.467373
H	-1.107883	-3.958647	-1.776691
H	-5.974240	-1.061787	0.790344
H	1.886539	-0.784022	-1.441517
H	-5.501401	2.205469	1.672023
H	-4.758584	1.333849	3.002539
H	-6.262114	0.735901	2.294527
H	0.946975	3.372569	-1.116759
H	3.452779	1.184372	-2.224418
H	3.164926	2.774232	-1.549323
H	5.029788	1.529456	-0.426788
H	3.928087	0.276771	0.036832
H	-1.229291	3.813287	-0.946841
H	4.297444	3.022810	1.194213
H	2.635471	2.520534	1.100076
H	4.816709	0.842384	2.426349
H	3.115859	0.472784	2.446007
H	2.658104	2.621935	3.702626
H	3.730927	1.526802	4.579999
H	4.391008	2.931180	3.749712
Ag	1.690261	-0.308989	1.144511

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	1.466345
O1	C10	1.329595
O2	C14	1.341179
O2	H46	0.958962
C3	C4	1.531035
C3	C5	1.528016
C3	C6	1.523913
C3	H24	1.098084
C4	C7	1.533104
C4	C8	1.510043
C4	H25	1.095607
C5	C11	1.522614
C5	C12	1.516472
C6	C13	1.502182
C6	H27	1.095403
C6	H26	1.091838
C7	C9	1.508293
C7	H29	1.097902
C7	H28	1.089114
C8	C10	1.399477
C8	C14	1.395292
C9	C16	1.499032
C9	C13	1.328275
C10	C15	1.422942
C11	H32	1.089794
C11	H30	1.089303
C11	H31	1.089005
C12	H33	1.090266
C12	H35	1.089352
C12	H34	1.088669
C13	H36	1.084687
C14	C18	1.404140
C15	Ag54	2.266244
C15	C17	1.422104
C15	H37	1.086245
C16	H39	1.093198
C16	H38	1.092653
C16	H40	1.088567
C17	C19	1.509466
C17	C18	1.374252
C18	H41	1.084124
C19	C20	1.534540
C19	H42	1.091996
C19	H43	1.091056
C20	C21	1.534795
C20	H45	1.098714
C20	H44	1.090596
C21	C22	1.526420
C21	H48	1.095400
C21	H47	1.091939
C22	C23	1.519427
C22	H50	1.123482
C22	H49	1.092595
C23	H51	1.091064
C23	H53	1.090466
C23	H52	1.089114

Total SCF energy

	Value	Units
Total Energy	-1108.71602665	Eh
Nuclear Repulsion	2440.76176818	Eh
Electronic Energy	-3549.47779484	Eh
One Electron Energy	-6404.53742594	Eh
Two Electron Energy	2855.05963110	Eh
Potential Energy	-2127.45691250	Eh
Kinetic Energy	1018.74088585	Eh
Virial Ratio	2.08831995
DLPNO-CCSD(T) CCSD Energy	-1113.44023164	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.63342756
T1 diagnostic	0.010151500

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-124.89624	126.92215	2.02591
y	37.88798	-37.24979	0.63819
z	-63.34013	63.82574	0.48561
μ [Debye]			5.53821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1108.71602665	Eh
Nuclear Repulsion	2440.76176818	Eh
DLPNO-CCSD(T) CCSD Energy	-1113.44023164	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.63342756

Report data

Creative Commons License

This HTML file

Creative Commons License