Delta8_THC_Ag_Iso3_16

Title:	Delta8_THC_Ag_Iso3_16
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280916
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_Iso3_16
O	-0.637413	2.349516	0.124083
O	-0.217842	-1.923913	2.120548
C	-2.549865	0.921418	-0.169485
C	-1.909530	-0.219128	0.625707
C	-2.087532	2.297305	0.313047
C	-4.061161	0.726402	-0.209884
C	-2.137794	-1.522335	-0.143954
C	-0.450828	0.070083	0.898202
C	-3.568752	-1.701802	-0.581440
C	0.098085	1.349166	0.607049
C	-2.373100	2.575334	1.782893
C	-2.608634	3.417749	-0.566194
C	-4.422603	-0.684243	-0.576346
C	0.371144	-0.800891	1.665072
C	1.458831	1.617427	0.836870
C	-3.955419	-3.088972	-0.995889
C	2.260275	0.695458	1.488310
C	1.694286	-0.498796	1.941681
C	3.732654	0.952354	1.661606
C	4.611179	0.171849	0.666351
C	4.246094	0.389794	-0.810217
C	3.383807	-0.731632	-1.410212
C	4.183392	-1.924962	-1.924835
H	-2.188470	0.839269	-1.205361
H	-2.423547	-0.318343	1.587719
H	-4.506609	1.406557	-0.938123
H	-4.510325	0.981375	0.755842
H	-1.828532	-2.379784	0.452357
H	-1.487652	-1.534739	-1.043903
H	-3.446203	2.587869	1.967956
H	-1.926620	1.829449	2.440773
H	-1.972765	3.550471	2.056645
H	-3.678711	3.554001	-0.419184
H	-2.110144	4.351678	-0.310609
H	-2.425579	3.205715	-1.619832
H	-5.454704	-0.860847	-0.859150
H	1.836271	2.591523	0.555622
H	-4.990144	-3.133470	-1.330345
H	-3.832158	-3.791910	-0.168729
H	-3.320844	-3.444088	-1.812272
H	2.294492	-1.200491	2.510509
H	3.924306	2.019709	1.541055
H	4.033549	0.690217	2.677510
H	4.571563	-0.895499	0.903678
H	5.643857	0.474581	0.840099
H	0.386663	-2.420365	2.675374
H	3.741369	1.351674	-0.923413
H	5.154817	0.460919	-1.410270
H	2.798520	-0.323864	-2.257636
H	2.717992	-1.115314	-0.611263
H	3.536322	-2.720153	-2.294190
H	4.841172	-1.619402	-2.738115
H	4.804089	-2.341524	-1.130888
Ag	0.755231	-0.414789	-1.151882

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	1.463311
O1	C10	1.332259
O2	C14	1.347420
O2	H46	0.959022
C3	C4	1.530753
C3	C5	1.529593
C3	C6	1.524362
C3	H24	1.100179
C4	C7	1.530631
C4	C8	1.511856
C4	H25	1.095228
C5	C11	1.522924
C5	C12	1.516577
C6	C13	1.501617
C6	H27	1.095165
C6	H26	1.091497
C7	C9	1.507064
C7	H29	1.110291
C7	H28	1.089242
C8	Ag54	2.427452
C8	C14	1.422084
C8	C10	1.422016
C9	C16	1.498506
C9	C13	1.328350
C10	C15	1.405849
C11	H31	1.090181
C11	H32	1.089082
C11	H30	1.089016
C12	H35	1.090239
C12	H34	1.089054
C12	H33	1.088688
C13	H36	1.084620
C14	C18	1.385092
C15	C17	1.384454
C15	H37	1.081862
C16	H40	1.093286
C16	H39	1.092478
C16	H38	1.088346
C17	C19	1.504635
C17	C18	1.397187
C18	H41	1.084522
C19	C20	1.539976
C19	H43	1.091474
C19	H42	1.091105
C20	C21	1.536568
C20	H44	1.094132
C20	H45	1.090073
C21	C22	1.536597
C21	H47	1.092142
C21	H48	1.091284
C22	C23	1.525847
C22	H50	1.108531
C22	H49	1.107684
C23	H53	1.090477
C23	H52	1.089709
C23	H51	1.089702

Total SCF energy

	Value	Units
Total Energy	-1115.66740442	Eh
Nuclear Repulsion	2519.55333636	Eh
Electronic Energy	-3635.22074079	Eh
One Electron Energy	-6563.28937176	Eh
Two Electron Energy	2928.06863098	Eh
Potential Energy	-2136.22310525	Eh
Kinetic Energy	1020.55570082	Eh
Virial Ratio	2.09319599
Dispersion correction	-0.033109958	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-47.94096	49.09952	1.15856
y	30.11297	-30.64400	-0.53104
z	73.43622	-73.47868	-0.04247
μ [Debye]			3.24124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.66740442	Eh
Nuclear Repulsion	2519.55333636	Eh
Zero point vibrational energy	0.47304311	Eh
Dispersion correction	-0.033109958	Eh

Report data

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