Delta8_THC_Ag_Iso1_8

Title:	Delta8_THC_Ag_Iso1_8
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280924
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
Delta8_THC_Ag_Iso1_8
O	-0.322871	-1.684306	-0.980920
O	-1.476901	2.885001	-1.053065
C	-2.622199	-1.245720	-0.436532
C	-2.454852	0.260915	-0.652497
C	-1.694193	-2.065310	-1.332315
C	-4.097884	-1.613786	-0.534026
C	-3.123714	0.983176	0.522794
C	-0.996138	0.612433	-0.820417
C	-4.513964	0.465623	0.795841
C	-0.027162	-0.390448	-0.891642
C	-1.872409	-1.815245	-2.823695
C	-1.750465	-3.547820	-1.017887
C	-4.943317	-0.684928	0.289607
C	-0.541154	1.926650	-0.976879
C	1.365620	-0.081785	-0.906222
C	-5.374060	1.342134	1.655463
C	1.782010	1.268466	-1.027402
C	0.816760	2.251337	-1.070031
C	3.243659	1.609146	-1.187127
C	3.851832	2.510489	-0.100521
C	3.853580	1.905189	1.308458
C	2.690550	2.354975	2.198555
C	2.477874	1.471055	3.423574
H	-2.302479	-1.461973	0.591519
H	-2.991622	0.550906	-1.562597
H	-4.252712	-2.637006	-0.185819
H	-4.433388	-1.594482	-1.576633
H	-3.179184	2.053137	0.327288
H	-2.507099	0.871547	1.424427
H	-2.867647	-2.121147	-3.142792
H	-1.742796	-0.765320	-3.085409
H	-1.144536	-2.399276	-3.385591
H	-0.945004	-4.069382	-1.533509
H	-1.650305	-3.724618	0.053288
H	-2.695769	-3.972100	-1.351947
H	-5.963196	-0.999800	0.482777
H	2.044705	-0.880030	-1.190661
H	-4.893235	1.535097	2.618049
H	-6.345213	0.889253	1.847357
H	-5.536066	2.313375	1.181866
H	1.103778	3.289465	-1.195869
H	3.821489	0.683883	-1.241535
H	3.366566	2.102789	-2.153532
H	3.339240	3.475797	-0.084665
H	4.876474	2.723921	-0.405020
H	-1.076737	3.742608	-1.207664
H	3.865988	0.805776	1.221988
H	4.789947	2.143384	1.815753
H	1.765381	2.421169	1.616060
H	2.883564	3.374097	2.540019
H	3.374488	1.409565	4.041081
H	1.654040	1.816490	4.045585
H	2.254046	0.401280	3.185503
Ag	1.608703	-0.241389	1.332569

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	1.466004
O1	C10	1.330219
O2	C14	1.341590
O2	H46	0.958917
C3	C4	1.531207
C3	C5	1.528185
C3	C6	1.524016
C3	H24	1.098123
C4	C7	1.533084
C4	C8	1.509837
C4	H25	1.095673
C5	C11	1.522665
C5	C12	1.516531
C6	C13	1.501967
C6	H27	1.095429
C6	H26	1.091879
C7	C9	1.508380
C7	H29	1.098006
C7	H28	1.089090
C8	C14	1.399520
C8	C10	1.396337
C9	C16	1.498995
C9	C13	1.328301
C10	C15	1.426649
C11	H31	1.089787
C11	H32	1.089320
C11	H30	1.088989
C12	H34	1.090278
C12	H33	1.089339
C12	H35	1.088673
C13	H36	1.084718
C14	C18	1.399296
C15	Ag54	2.257598
C15	C17	1.418183
C15	H37	1.085936
C16	H38	1.093160
C16	H40	1.092634
C16	H39	1.088606
C17	C19	1.509302
C17	C18	1.378245
C18	H41	1.084400
C19	C20	1.537207
C19	H42	1.092227
C19	H43	1.092121
C20	C21	1.533497
C20	H44	1.093079
C20	H45	1.090029
C21	C22	1.532064
C21	H47	1.102878
C21	H48	1.091269
C22	C23	1.525522
C22	H49	1.095272
C22	H50	1.091999
C23	H53	1.118568
C23	H51	1.090419
C23	H52	1.088543

Total SCF energy

	Value	Units
Total Energy	-1115.66238805	Eh
Nuclear Repulsion	2499.78795905	Eh
Electronic Energy	-3615.45034710	Eh
One Electron Energy	-6524.84417928	Eh
Two Electron Energy	2909.39383218	Eh
Potential Energy	-2136.29988638	Eh
Kinetic Energy	1020.63749833	Eh
Virial Ratio	2.09310347
Dispersion correction	-0.031712194	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-123.91906	125.65090	1.73184
y	35.70736	-34.82032	0.88704
z	-77.99204	78.56515	0.57310
μ [Debye]			5.15588

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.66238805	Eh
Nuclear Repulsion	2499.78795905	Eh
Zero point vibrational energy	0.47324489	Eh
Dispersion correction	-0.031712194	Eh

Report data

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