CBN_Ag_69

Title:	CBN_Ag_69
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280626
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H26O2Ag
Calculation type:	Geometry optimization
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

50
CBN_Ag_69
O	-0.816277	-1.232855	1.503871
O	-1.463787	2.678899	-1.083104
C	-1.810089	-2.000631	0.765620
C	-2.941373	-1.078161	0.364218
C	-2.658600	0.255844	0.047993
C	-1.261156	0.714607	0.204273
C	-0.409829	-0.079834	0.976179
C	-1.123609	-2.593834	-0.463990
C	-2.215860	-3.090350	1.740696
C	1.412182	1.550841	0.831724
C	2.789769	2.021444	1.227195
C	0.918635	0.305134	1.287876
C	-4.245533	-1.538459	0.266408
C	-0.707681	1.909770	-0.287345
C	-3.708531	1.098011	-0.320806
C	3.756664	2.256298	0.058727
C	0.595701	2.314064	0.024159
C	-5.015586	0.640849	-0.412454
C	4.039199	1.030428	-0.806709
C	-5.268963	-0.694841	-0.124351
C	5.180270	1.204242	-1.812849
C	-6.133134	1.572308	-0.789037
C	6.553979	1.326679	-1.165792
H	-1.822598	-3.225693	-1.010129
H	-0.801563	-1.810234	-1.155831
H	-0.270788	-3.209045	-0.165891
H	-2.730223	-2.664810	2.600451
H	-2.868973	-3.818460	1.263954
H	-1.326337	-3.614265	2.088528
H	2.686567	2.953866	1.785587
H	3.229234	1.298426	1.918446
H	1.413525	-0.221992	2.098645
H	-4.476869	-2.569241	0.498438
H	-3.511759	2.135568	-0.536946
H	4.696049	2.613228	0.481991
H	3.386759	3.061620	-0.580567
H	0.951341	3.262823	-0.362563
H	4.282444	0.173834	-0.155153
H	3.129224	0.799989	-1.397800
H	-6.279187	-1.079354	-0.196571
H	4.974722	2.084740	-2.427154
H	5.179412	0.351682	-2.495401
H	-6.710015	1.856731	0.092833
H	-5.754703	2.484591	-1.247402
H	-6.820773	1.099220	-1.489767
H	-0.987565	3.470273	-1.341101
H	6.775431	0.458955	-0.540981
H	7.330625	1.390299	-1.926777
H	6.639297	2.217691	-0.543659
Ag	1.971095	-0.826022	-0.393055

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	C3	1.456762
O1	C7	1.331584
O2	C14	1.340331
O2	H46	0.958970
C3	C8	1.528099
C3	C9	1.517534
C3	C4	1.513895
C4	C5	1.399831
C4	C13	1.386461
C5	C6	1.479100
C5	C15	1.395569
C6	C14	1.405858
C6	C7	1.397044
C7	C12	1.417805
C8	H25	1.093795
C8	H26	1.093001
C8	H24	1.089082
C9	H29	1.089369
C9	H27	1.088500
C9	H28	1.088110
C10	C11	1.508513
C10	C12	1.415433
C10	C17	1.378881
C11	C16	1.534718
C11	H31	1.092571
C11	H30	1.091725
C12	Ag50	2.283137
C12	H32	1.086335
C13	C20	1.382676
C13	H33	1.081603
C14	C17	1.399747
C15	C18	1.387728
C15	H34	1.077943
C16	C19	1.526946
C16	H36	1.092735
C16	H35	1.090411
C17	H37	1.084517
C18	C22	1.502779
C18	C20	1.389702
C19	C21	1.531200
C19	H39	1.109299
C19	H38	1.103380
C20	H40	1.083337
C21	C23	1.523401
C21	H41	1.093114
C21	H42	1.092125
C22	H43	1.091505
C22	H45	1.089808
C22	H44	1.088838
C23	H47	1.091959
C23	H49	1.090060
C23	H48	1.089185

Total SCF energy

	Value	Units
Total Energy	-1113.26921426	Eh
Nuclear Repulsion	2325.40057614	Eh
Electronic Energy	-3438.66979040	Eh
One Electron Energy	-6173.70411157	Eh
Two Electron Energy	2735.03432117	Eh
Potential Energy	-2131.49850403	Eh
Kinetic Energy	1018.22928977	Eh
Virial Ratio	2.09333843
Dispersion correction	-0.026873679	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-116.39576	118.23432	1.83856
y	66.28441	-66.03893	0.24547
z	19.37405	-20.07333	-0.69928
μ [Debye]			5.03864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.26921426	Eh
Final Single Point Energy	-1113.2961579
Nuclear Repulsion	2325.40057614	Eh
Zero point vibrational energy	0.42631228	Eh
Dispersion correction	-0.026873679	Eh


Total enthalpy	-1112.84515395	Eh
Final Gibbs free energy	-1112.92025215	Eh

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