Delta9_THC_Ag_Iso1_14

Title:	Delta9_THC_Ag_Iso1_14
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280877
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2Ag
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

54
Delta9_THC_Ag_Iso1_14
O	-0.603498	1.260282	-1.345274
O	-1.349269	-2.678711	1.267490
C	-2.854214	1.071249	-0.517261
C	-2.487602	-0.150553	0.339941
C	-1.668653	2.019234	-0.695799
C	-4.135117	1.725060	0.017585
C	-1.131748	-0.685735	-0.041512
C	-5.038849	0.744555	0.802275
C	-3.629594	-1.131443	0.180856
C	-4.870022	-0.692174	0.381069
C	-0.284178	0.056523	-0.864642
C	-1.102304	2.575970	0.604923
C	-1.982483	3.132835	-1.676301
C	-0.665635	-1.929684	0.396060
C	0.979391	-0.449815	-1.275091
C	-6.090626	-1.536125	0.207940
C	1.361558	-1.770768	-0.902553
C	0.550321	-2.472142	-0.043555
C	2.624765	-2.387927	-1.454177
C	3.926869	-1.741960	-0.958446
C	4.157706	-1.899674	0.546790
C	5.164940	-0.919003	1.148099
C	4.650520	0.515242	1.249427
H	-3.062470	0.681013	-1.517565
H	-2.446955	0.173719	1.390678
H	-3.893306	2.564265	0.672197
H	-4.694718	2.142393	-0.818861
H	-4.799994	0.814544	1.868290
H	-6.080670	1.050699	0.712488
H	-3.447162	-2.133672	-0.193344
H	-0.797715	1.785386	1.293136
H	-1.838354	3.192077	1.118735
H	-0.238598	3.206510	0.389587
H	-2.369215	2.724906	-2.609684
H	-1.083358	3.707231	-1.897161
H	-2.726023	3.809920	-1.257861
H	1.443330	0.030645	-2.132417
H	-6.671877	-1.564441	1.132308
H	-6.741716	-1.113527	-0.560464
H	-5.841554	-2.558180	-0.073119
H	0.815363	-3.464644	0.295102
H	2.593034	-2.326312	-2.544154
H	2.631928	-3.449187	-1.201413
H	4.765832	-2.186515	-1.496875
H	3.931930	-0.686127	-1.254825
H	-2.214425	-2.300866	1.456250
H	4.487632	-2.921323	0.743048
H	3.207973	-1.801699	1.091781
H	5.436910	-1.257337	2.148553
H	6.086260	-0.922647	0.561337
H	5.342247	1.180477	1.764886
H	3.731842	0.554381	1.876226
H	4.507187	0.975413	0.258990
Ag	2.244091	0.570640	0.293007

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	1.460267
O1	C11	1.334919
O2	C14	1.337082
O2	H46	0.962752
C3	C4	1.536880
C3	C6	1.534354
C3	C5	1.528433
C3	H24	1.093738
C4	C9	1.513803
C4	C7	1.506740
C4	H25	1.100388
C5	C12	1.524003
C5	C13	1.516569
C6	C8	1.547210
C6	H26	1.091446
C6	H27	1.089478
C7	C14	1.398621
C7	C11	1.395301
C8	C10	1.506688
C8	H28	1.094686
C8	H29	1.089576
C9	C10	1.331054
C9	H30	1.085251
C10	C16	1.494022
C11	C15	1.421778
C12	H31	1.091529
C12	H33	1.090843
C12	H32	1.088742
C13	H34	1.089574
C13	H35	1.089558
C13	H36	1.089214
C14	C18	1.402167
C15	Ag54	2.258257
C15	C17	1.424694
C15	H37	1.086779
C16	H38	1.092296
C16	H39	1.092223
C16	H40	1.088865
C17	C19	1.510254
C17	C18	1.374012
C18	H41	1.081664
C19	C20	1.535740
C19	H42	1.092178
C19	H43	1.090969
C20	C21	1.530978
C20	H45	1.096654
C20	H44	1.091510
C21	C22	1.528989
C21	H48	1.099367
C21	H47	1.091391
C22	C23	1.527074
C22	H50	1.092306
C22	H49	1.090571
C23	H52	1.112824
C23	H53	1.101484
C23	H51	1.089368

Total SCF energy

	Value	Units
Total Energy	-1115.66257445	Eh
Nuclear Repulsion	2473.34997433	Eh
Electronic Energy	-3589.01254878	Eh
One Electron Energy	-6471.22653472	Eh
Two Electron Energy	2882.21398595	Eh
Potential Energy	-2136.25856406	Eh
Kinetic Energy	1020.59598961	Eh
Virial Ratio	2.09314811
Dispersion correction	-0.031254336	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-152.81950	154.03599	1.21649
y	-40.62428	41.22897	0.60469
z	-18.09564	18.62052	0.52488
μ [Debye]			3.70180

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.66257445	Eh
Final Single Point Energy	-1115.71022764
Nuclear Repulsion	2473.34997433	Eh
Zero point vibrational energy	0.4738845	Eh
Dispersion correction	-0.031254336	Eh


Total enthalpy	-1115.21081994	Eh
Final Gibbs free energy	-1115.28664479	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License