CBD_Ag_Iso4_42

Title:	CBD_Ag_Iso4_42
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280693
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
CBD_Ag_Iso4_42
O	-0.584742	0.907099	-2.691194
O	-1.322502	1.392040	1.923113
C	-2.369759	-0.959642	0.320827
C	-2.271069	0.317967	-0.536997
C	-3.770882	-1.562928	0.102362
C	-4.845317	-0.618060	0.624172
C	-3.455713	1.221074	-0.273021
C	-0.950326	1.040285	-0.368314
C	-4.611035	0.818002	0.241054
C	-1.332335	-2.034826	0.086284
C	-0.106967	1.246275	-1.470080
C	-0.485159	1.507147	0.870347
C	-5.749747	1.759598	0.487066
C	-1.103207	-2.955402	1.251687
C	1.662438	2.106783	-0.058066
C	1.197616	1.729265	-1.314636
C	0.797472	2.028858	1.024254
C	3.106368	2.480170	0.137351
C	-0.746907	-2.278484	-1.117045
C	3.888653	1.408786	0.914086
C	3.775958	-0.007390	0.356135
C	4.726634	-1.021215	0.991733
C	6.188935	-0.789544	0.630296
H	-2.302615	-0.667916	1.370882
H	-2.321877	0.021370	-1.586993
H	-3.861306	-2.531877	0.594763
H	-3.908894	-1.738362	-0.967982
H	-4.910837	-0.684312	1.715783
H	-5.822323	-0.936635	0.252168
H	-3.326364	2.262808	-0.546307
H	-5.491403	2.784035	0.224447
H	-6.046090	1.739567	1.538654
H	-6.627115	1.466869	-0.094015
H	-0.367207	-3.727132	1.033684
H	-0.790009	-2.396492	2.134778
H	-2.041164	-3.446641	1.516732
H	1.836996	1.835158	-2.184194
H	1.128439	2.344560	2.007763
H	3.573447	2.635108	-0.836731
H	3.178352	3.427295	0.674431
H	-0.197543	-3.200967	-1.274449
H	-1.022633	-1.711061	-1.999496
H	3.571411	1.401651	1.960101
H	4.939400	1.701700	0.917363
H	2.736514	-0.364303	0.562748
H	3.914455	0.000341	-0.730083
H	0.024780	1.182610	-3.377676
H	-0.944345	1.809391	2.698590
H	4.436346	-2.025132	0.672818
H	4.602115	-0.997428	2.077801
H	6.559343	0.164531	1.005397
H	6.817706	-1.569819	1.057339
H	6.334307	-0.803272	-0.451573
Ag	0.999407	-0.951000	-0.366781

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	C11	1.354411
O1	H47	0.958478
O2	C12	1.350077
O2	H48	0.958410
C3	C4	1.542040
C3	C5	1.541047
C3	C10	1.512375
C3	H24	1.091892
C4	C8	1.514780
C4	C7	1.512834
C4	H25	1.092265
C5	C6	1.522981
C5	H27	1.093371
C5	H26	1.090641
C6	C9	1.504640
C6	H28	1.095581
C6	H29	1.092894
C7	C9	1.327219
C7	H30	1.084724
C8	C12	1.403076
C8	C11	1.402703
C9	C13	1.497929
C10	C14	1.502706
C10	C19	1.360182
C11	C16	1.399778
C12	C17	1.393202
C13	H32	1.092729
C13	H33	1.092300
C13	H31	1.088660
C14	H36	1.091480
C14	H35	1.091019
C14	H34	1.088480
C15	C18	1.504174
C15	C16	1.391958
C15	C17	1.387680
C16	H37	1.084505
C17	H38	1.084664
C18	C20	1.537254
C18	H39	1.091331
C18	H40	1.091184
C19	Ag54	2.318345
C19	H41	1.085151
C19	H42	1.084764
C20	C21	1.526291
C20	H43	1.093088
C20	H44	1.090816
C21	C22	1.528271
C21	H45	1.118266
C21	H46	1.095039
C22	C23	1.524018
C22	H50	1.093442
C22	H49	1.092622
C23	H53	1.091679
C23	H51	1.090028
C23	H52	1.089288

Total SCF energy

	Value	Units
Total Energy	-1115.66214650	Eh
Nuclear Repulsion	2479.96289125	Eh
Electronic Energy	-3595.62503775	Eh
One Electron Energy	-6485.05473023	Eh
Two Electron Energy	2889.42969248	Eh
Potential Energy	-2136.21247612	Eh
Kinetic Energy	1020.55032962	Eh
Virial Ratio	2.09319660
Dispersion correction	-0.031892380	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-62.15830	63.32430	1.16600
y	60.60169	-61.06304	-0.46135
z	32.89499	-32.62162	0.27337
μ [Debye]			3.26215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.6621465	Eh
Final Single Point Energy	-1115.69984527
Nuclear Repulsion	2479.96289125	Eh
Zero point vibrational energy	0.47165813	Eh
Dispersion correction	-0.031892380	Eh


Total enthalpy	-1115.20103894	Eh
Final Gibbs free energy	-1115.28049186	Eh

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