Delta9_THC_Ag_Iso1_31

Title:	Delta9_THC_Ag_Iso1_31
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280872
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
Delta9_THC_Ag_Iso1_31
O	-0.404000	1.613507	1.138623
O	-1.380804	-3.047416	0.820654
C	-2.662989	1.180546	0.457043
C	-2.482413	-0.331611	0.611382
C	-1.794883	1.957511	1.444458
C	-4.156847	1.480465	0.480825
C	-1.020913	-0.677472	0.764249
C	-4.842112	0.828802	-0.723367
C	-3.170573	-1.004182	-0.561882
C	-4.245341	-0.486021	-1.151676
C	-0.078066	0.335360	0.950112
C	-2.049780	1.624094	2.907360
C	-1.855635	3.454877	1.208183
C	-0.552126	-1.995584	0.833866
C	1.316732	0.047609	0.985587
C	-4.916995	-1.156473	-2.310744
C	1.751050	-1.306506	1.014563
C	0.807520	-2.305396	0.943780
C	3.212500	-1.633866	1.205817
C	3.873800	-2.457680	0.089473
C	3.914188	-1.765109	-1.278220
C	2.791820	-2.177435	-2.236059
C	2.597930	-1.215309	-3.403624
H	-2.284231	1.449325	-0.537227
H	-2.994266	-0.632874	1.536625
H	-4.587434	1.097528	1.409503
H	-4.346795	2.553410	0.464598
H	-5.907331	0.690900	-0.522555
H	-4.797992	1.502668	-1.585775
H	-2.761966	-1.928124	-0.959158
H	-1.392755	2.215220	3.543865
H	-1.875306	0.571018	3.127582
H	-3.080048	1.860285	3.172694
H	-1.068898	3.950837	1.775136
H	-2.811997	3.857226	1.537482
H	-1.723441	3.690831	0.151962
H	1.971617	0.828033	1.361026
H	-4.411478	-2.077383	-2.597018
H	-5.953659	-1.397381	-2.065987
H	-4.944688	-0.492808	-3.177947
H	1.086464	-3.349183	1.000186
H	3.307519	-2.185337	2.143632
H	3.773333	-0.705859	1.338902
H	4.890489	-2.674861	0.417139
H	3.376916	-3.426523	-0.003566
H	-2.300959	-2.775862	0.787027
H	4.872680	-1.953215	-1.764916
H	3.902390	-0.672680	-1.122549
H	3.020152	-3.166036	-2.639519
H	1.850716	-2.304326	-1.691178
H	2.333825	-0.171317	-3.099953
H	1.805248	-1.536390	-4.077041
H	3.513567	-1.087004	-3.981714
Ag	1.656154	0.349231	-1.223749

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	1.465070
O1	C11	1.332452
O2	C14	1.339116
O2	H46	0.959978
C3	C4	1.530701
C3	C5	1.527177
C3	C6	1.523853
C3	H24	1.097394
C4	C9	1.517387
C4	C7	1.509626
C4	H25	1.099467
C5	C12	1.521914
C5	C13	1.517110
C6	C8	1.531121
C6	H26	1.092927
C6	H27	1.089750
C7	C14	1.400724
C7	C11	1.396186
C8	C10	1.506102
C8	H29	1.095349
C8	H28	1.092719
C9	C10	1.330967
C9	H30	1.085567
C10	C16	1.498020
C11	C15	1.424612
C12	H32	1.089912
C12	H33	1.089789
C12	H31	1.089151
C13	H36	1.090299
C13	H34	1.089205
C13	H35	1.088554
C14	C18	1.398822
C15	Ag54	2.255515
C15	C17	1.422357
C15	H37	1.085767
C16	H40	1.092364
C16	H39	1.092069
C16	H38	1.088841
C17	C19	1.509827
C17	C18	1.375878
C18	H41	1.081888
C19	C20	1.536949
C19	H43	1.092448
C19	H42	1.092083
C20	C21	1.533581
C20	H45	1.092798
C20	H44	1.090041
C21	C22	1.532050
C21	H48	1.103528
C21	H47	1.091313
C22	C23	1.525283
C22	H50	1.094839
C22	H49	1.091901
C23	H51	1.118877
C23	H53	1.090432
C23	H52	1.088544

Total SCF energy

	Value	Units
Total Energy	-1115.65903520	Eh
Nuclear Repulsion	2501.62196594	Eh
Electronic Energy	-3617.28100115	Eh
One Electron Energy	-6528.05566220	Eh
Two Electron Energy	2910.77466105	Eh
Potential Energy	-2136.27784340	Eh
Kinetic Energy	1020.61880820	Eh
Virial Ratio	2.09312020
Dispersion correction	-0.031485796	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-128.38646	128.97992	0.59346
y	-38.39374	38.56122	0.16748
z	67.87182	-68.64536	-0.77354
μ [Debye]			2.51446

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.6590352	Eh
Nuclear Repulsion	2501.62196594	Eh
Zero point vibrational energy	0.47339014	Eh
Dispersion correction	-0.031485796	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License