CBG_Ag_37

Title:	CBG_Ag_37
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280657
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H32O2Ag
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

56
CBG_Ag_37
O	-0.109681	1.875321	-2.531895
O	-0.711817	2.564698	2.069297
C	-3.339017	-1.888416	0.034860
C	-3.794293	-0.456546	-0.274712
C	-4.461499	-2.921120	-0.021469
C	-2.636014	0.500577	-0.264707
C	-5.545042	-2.738771	1.037033
C	-0.347146	2.174423	-0.210221
C	0.823259	3.144838	-0.178858
C	-1.912299	0.743122	-1.425388
C	-2.231261	1.100635	0.922081
C	-0.797849	1.576660	-1.405291
C	-1.115787	1.928415	0.947294
C	3.063007	1.897977	-0.200407
C	4.108577	1.136554	0.581487
C	2.030882	2.474988	0.438654
C	4.047042	-0.387930	0.361424
C	-6.586852	-3.849144	1.001549
C	3.284715	1.965958	-1.684894
C	2.831778	-1.057041	0.953041
C	2.059346	-2.036754	0.398890
C	1.119335	-2.849165	1.254058
C	2.260639	-2.569961	-0.994230
H	-2.557026	-2.165085	-0.679747
H	-2.873458	-1.906543	1.026568
H	-4.281936	-0.435674	-1.251857
H	-4.536007	-0.133782	0.456929
H	-4.022712	-3.916517	0.092057
H	-4.918377	-2.905824	-1.016522
H	-6.044746	-1.775867	0.900882
H	-5.077834	-2.704644	2.026802
H	0.545565	4.012766	0.418461
H	1.026499	3.492096	-1.187731
H	-2.228394	0.298068	-2.362475
H	-2.795908	0.934683	1.832912
H	4.006576	1.352536	1.646986
H	5.101129	1.480334	0.282392
H	2.023030	2.437643	1.525819
H	4.917550	-0.837087	0.847984
H	4.148136	-0.619329	-0.698417
H	-7.352544	-3.701238	1.762833
H	-7.086842	-3.887664	0.032016
H	-6.128991	-4.824604	1.175746
H	2.444753	2.390746	-2.226619
H	3.487604	0.978988	-2.105173
H	4.168738	2.574855	-1.887400
H	2.693777	-0.880701	2.019581
H	-0.549572	1.504488	-3.298536
H	-1.335080	2.417130	2.782523
H	0.969752	-2.410090	2.239493
H	1.543473	-3.846869	1.391888
H	0.149278	-2.984778	0.774552
H	2.804520	-1.890923	-1.646540
H	1.305407	-2.811138	-1.460788
H	2.827082	-3.502845	-0.937190
Ag	0.981360	0.142571	0.217627

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	C12	1.353518
O1	H48	0.958519
O2	C13	1.351643
O2	H49	0.958605
C3	C4	1.534067
C3	C5	1.526308
C3	H25	1.095700
C3	H24	1.094860
C4	C6	1.502596
C4	H26	1.092265
C4	H27	1.090695
C5	C7	1.525694
C5	H29	1.095035
C5	H28	1.093726
C6	C11	1.390094
C6	C10	1.389162
C7	C18	1.523009
C7	H31	1.095030
C7	H30	1.093355
C8	C9	1.520703
C8	C13	1.411088
C8	C12	1.410194
C9	C16	1.512737
C9	H32	1.089588
C9	H33	1.086149
C10	C12	1.391829
C10	H34	1.084491
C11	C13	1.389294
C11	H35	1.084426
C14	C15	1.511403
C14	C19	1.502490
C14	C16	1.344107
C15	C17	1.541514
C15	H37	1.092155
C15	H36	1.091943
C16	H38	1.087835
C17	C20	1.508173
C17	H39	1.093740
C17	H40	1.089508
C18	H43	1.091560
C18	H42	1.091544
C18	H41	1.089823
C19	H46	1.092365
C19	H45	1.091745
C19	H44	1.086023
C20	Ag56	2.324640
C20	C21	1.365127
C20	H47	1.089792
C21	Ag56	2.438107
C21	C22	1.508292
C21	C23	1.505195
C22	H51	1.092842
C22	H52	1.090563
C22	H50	1.089148
C23	H55	1.092879
C23	H54	1.090097
C23	H53	1.087386

Total SCF energy

	Value	Units
Total Energy	-1116.88426055	Eh
Nuclear Repulsion	2431.74646040	Eh
Electronic Energy	-3548.63072096	Eh
One Electron Energy	-6390.05333469	Eh
Two Electron Energy	2841.42261373	Eh
Potential Energy	-2138.56925866	Eh
Kinetic Energy	1021.68499811	Eh
Virial Ratio	2.09317868
Dispersion correction	-0.030643521	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-82.15663	83.10780	0.95117
y	-29.00563	28.46413	-0.54150
z	-9.16984	9.11178	-0.05806
μ [Debye]			2.78593

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1116.88426055	Eh
Final Single Point Energy	-1116.92457986
Nuclear Repulsion	2431.7464604	Eh
Zero point vibrational energy	0.49262538	Eh
Dispersion correction	-0.030643521	Eh


Total enthalpy	-1116.40283797	Eh
Final Gibbs free energy	-1116.48670763	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License