CBN_Ag_17

Title:	CBN_Ag_17
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280635
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_17
O	-0.544604	-1.538235	-1.046792
O	-1.652577	2.941563	-0.049678
C	-1.937447	-1.843292	-1.384966
C	-2.836847	-1.131715	-0.397563
C	-2.474089	0.143669	0.047208
C	-1.160950	0.665880	-0.382552
C	-0.219468	-0.264675	-0.837944
C	-2.190080	-1.358391	-2.808997
C	-1.999511	-3.356631	-1.302213
C	1.514155	1.453248	-1.043212
C	2.909731	1.873289	-1.433051
C	1.132075	0.088272	-1.091994
C	-4.027748	-1.688729	0.043174
C	-0.749302	2.006921	-0.376106
C	-3.305060	0.813903	0.944702
C	3.734599	2.574375	-0.341468
C	0.559990	2.385301	-0.698782
C	-4.499008	0.259498	1.384334
C	4.019489	1.716804	0.897456
C	-4.851238	-1.001498	0.916626
C	3.068750	1.960663	2.073406
C	-5.396959	1.010681	2.326640
C	3.112826	0.866608	3.135448
H	-2.078293	-0.276582	-2.887397
H	-1.501090	-1.839146	-3.503606
H	-3.210334	-1.605771	-3.099865
H	-1.855970	-3.700158	-0.278745
H	-2.957846	-3.723740	-1.664321
H	-1.220156	-3.784333	-1.931325
H	3.460503	0.996824	-1.781267
H	2.830360	2.544881	-2.290618
H	1.737268	-0.623016	-1.645807
H	-4.325976	-2.671920	-0.294830
H	-3.018766	1.786289	1.315488
H	3.242870	3.502825	-0.039730
H	4.676391	2.873589	-0.801483
H	0.816139	3.439117	-0.683452
H	4.002027	0.653360	0.605226
H	5.042579	1.882397	1.239172
H	-5.778004	-1.456663	1.244658
H	2.042856	2.097751	1.714886
H	3.332222	2.909088	2.546247
H	-6.217554	1.481196	1.781853
H	-5.837148	0.344678	3.068237
H	-4.855965	1.796168	2.852425
H	-1.277776	3.820027	-0.136683
H	4.119037	0.726141	3.531467
H	2.439510	1.068718	3.966459
H	2.838325	-0.150467	2.759977
Ag	1.819098	-0.479688	0.991079

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	1.465412
O1	C7	1.330897
O2	C14	1.340155
O2	H46	0.959033
C3	C8	1.525391
C3	C9	1.516870
C3	C4	1.513350
C4	C5	1.398577
C4	C13	1.386636
C5	C6	1.477069
C5	C15	1.394712
C6	C14	1.402814
C6	C7	1.399894
C7	C12	1.419782
C8	H24	1.090391
C8	H25	1.090098
C8	H26	1.089366
C9	H29	1.089085
C9	H27	1.089083
C9	H28	1.088254
C10	C11	1.508655
C10	C12	1.418282
C10	C17	1.377601
C11	C16	1.537362
C11	H30	1.092152
C11	H31	1.092134
C12	Ag50	2.265783
C12	H32	1.085771
C13	C20	1.383236
C13	H33	1.081597
C14	C17	1.400549
C15	C18	1.387859
C15	H34	1.079343
C16	C19	1.533468
C16	H35	1.093098
C16	H36	1.090007
C17	H37	1.084608
C18	C22	1.502841
C18	C20	1.390298
C19	C21	1.531741
C19	H38	1.103003
C19	H39	1.091285
C20	H40	1.083363
C21	C23	1.525396
C21	H41	1.095348
C21	H42	1.092019
C22	H43	1.091583
C22	H44	1.089630
C22	H45	1.089089
C23	H49	1.118379
C23	H47	1.090423
C23	H48	1.088477

Total SCF energy

	Value	Units
Total Energy	-1113.27136636	Eh
Nuclear Repulsion	2370.15595256	Eh
Electronic Energy	-3483.42731892	Eh
One Electron Energy	-6263.23292935	Eh
Two Electron Energy	2779.80561044	Eh
Potential Energy	-2131.47167066	Eh
Kinetic Energy	1018.20030429	Eh
Virial Ratio	2.09337167
Dispersion correction	-0.027661500	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-126.25016	128.01790	1.76774
y	49.83977	-49.01985	0.81992
z	-51.07880	51.60911	0.53031
μ [Debye]			5.13317

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.27136636	Eh
Final Single Point Energy	-1113.29908038
Nuclear Repulsion	2370.15595256	Eh
Zero point vibrational energy	0.42631042	Eh
Dispersion correction	-0.027661500	Eh


Total enthalpy	-1112.84832577	Eh
Final Gibbs free energy	-1112.92226556	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License