exo_THC_Ag_Iso1_54

Title:	exo_THC_Ag_Iso1_54
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280826
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
exo_THC_Ag_Iso1_54
O	-1.239501	-1.244082	1.136003
O	0.008271	-0.222075	-3.317035
C	-2.649254	0.387572	0.071211
C	-1.873822	0.291604	-1.249003
C	-2.637757	-0.937568	0.836929
C	-4.033819	0.982056	-0.178581
C	-1.702205	1.709552	-1.820312
C	-0.569314	-0.448645	-1.041142
C	-3.919052	2.380243	-0.792452
C	-3.037075	2.378728	-2.009212
C	-0.346601	-1.192575	0.151276
C	-3.219880	-2.111400	0.061562
C	-3.278055	-0.820367	2.207357
C	0.350383	-0.697893	-2.105112
C	0.846545	-1.899386	0.349160
C	1.797618	-1.975660	-0.650515
C	-3.401959	2.889478	-3.176422
C	1.519399	-1.414894	-1.900071
C	3.176060	-2.511625	-0.365576
C	4.205332	-1.364668	-0.398590
C	3.839320	-0.194475	0.513525
C	4.470475	1.147255	0.150878
C	3.618617	2.325140	0.602386
H	-2.106318	1.093156	0.718624
H	-2.470230	-0.272363	-1.974210
H	-4.595874	1.043316	0.753135
H	-4.598753	0.333288	-0.853375
H	-1.153098	1.694679	-2.757638
H	-1.109517	2.298894	-1.093113
H	-3.489992	3.055035	-0.042454
H	-4.905918	2.770283	-1.038925
H	-3.158906	-3.017830	0.662174
H	-2.693155	-2.291596	-0.875700
H	-4.268468	-1.928334	-0.170571
H	-2.901705	0.051083	2.743717
H	-3.052073	-1.709593	2.794027
H	-4.360024	-0.738466	2.122715
H	0.999683	-2.376830	1.307738
H	-2.744346	2.865955	-4.036738
H	-4.371150	3.353263	-3.311170
H	2.219288	-1.534920	-2.719571
H	3.183839	-3.001014	0.609109
H	3.456555	-3.263575	-1.104922
H	4.284547	-0.999590	-1.426086
H	5.189743	-1.755972	-0.137361
H	2.743356	-0.070258	0.478335
H	4.040470	-0.442824	1.558613
H	4.623046	1.207547	-0.929321
H	5.460134	1.233947	0.602811
H	4.089958	3.289342	0.415676
H	2.669297	2.379219	0.010046
H	3.359882	2.271599	1.660473
H	0.651671	-0.488684	-3.976725
Ag	1.010471	1.160784	-0.210930

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	1.462367
O1	C11	1.330267
O2	C14	1.346180
O2	H53	0.959289
C3	C4	1.534102
C3	C5	1.530507
C3	C6	1.527360
C3	H24	1.100805
C4	C7	1.538318
C4	C8	1.514238
C4	H25	1.095302
C5	C12	1.522479
C5	C13	1.517165
C6	C9	1.531318
C6	H27	1.093342
C6	H26	1.089841
C7	C10	1.505111
C7	H29	1.107891
C7	H28	1.086425
C8	Ag54	2.403172
C8	C14	1.428285
C8	C11	1.422988
C9	C10	1.502794
C9	H30	1.096327
C9	H31	1.089396
C10	C17	1.325287
C11	C15	1.400834
C12	H33	1.090124
C12	H34	1.089466
C12	H32	1.089067
C13	H35	1.090297
C13	H36	1.089024
C13	H37	1.088361
C14	C18	1.386626
C15	C16	1.381922
C15	H38	1.081793
C16	C19	1.506171
C16	C18	1.397589
C17	H39	1.083121
C17	H40	1.082860
C18	H41	1.084357
C19	C20	1.541428
C19	H43	1.091210
C19	H42	1.090675
C20	C21	1.528159
C20	H44	1.093300
C20	H45	1.091066
C21	C22	1.526469
C21	H46	1.103542
C21	H47	1.092862
C22	C23	1.522148
C22	H48	1.092585
C22	H49	1.091414
C23	H51	1.120268
C23	H52	1.090577
C23	H50	1.089361

Total SCF energy

	Value	Units
Total Energy	-1115.65540139	Eh
Nuclear Repulsion	2446.20059837	Eh
Electronic Energy	-3561.85599976	Eh
One Electron Energy	-6417.96400198	Eh
Two Electron Energy	2856.10800222	Eh
Potential Energy	-2136.30891278	Eh
Kinetic Energy	1020.65351139	Eh
Virial Ratio	2.09307947
Dispersion correction	-0.033054031	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-71.14909	72.56433	1.41524
y	-63.41561	63.57992	0.16432
z	-13.10615	12.98620	-0.11996
μ [Debye]			3.63424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.65540139	Eh
Final Single Point Energy	-1115.70194169
Nuclear Repulsion	2446.20059837	Eh
Zero point vibrational energy	0.47325101	Eh
Dispersion correction	-0.033054031	Eh


Total enthalpy	-1115.20309566	Eh
Final Gibbs free energy	-1115.27897824	Eh

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