CBD_Ag_Iso1_44

Title:	CBD_Ag_Iso1_44
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280683
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2Ag
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

54
CBD_Ag_Iso1_44
O	-1.402003	1.775127	1.669308
O	-0.405591	0.583747	-2.820988
C	-2.359926	-0.903152	0.046397
C	-2.319261	0.425400	-0.756200
C	-3.799797	-1.435962	0.061829
C	-4.708981	-0.462785	0.800207
C	-3.454483	1.337734	-0.349302
C	-0.960709	1.070908	-0.583365
C	-4.520238	0.964407	0.359026
C	-1.401990	-1.971852	-0.437694
C	-0.550253	1.611936	0.644337
C	0.005290	0.984234	-1.593879
C	-5.602870	1.925954	0.740879
C	-1.555796	-2.478385	-1.840825
C	1.751302	1.752255	-0.079460
C	0.782152	1.952253	0.888136
C	1.359520	1.252607	-1.334132
C	3.199716	2.055374	0.203189
C	-0.547957	-2.576938	0.433708
C	3.831019	1.130106	1.253805
C	3.871618	-0.353066	0.895995
C	4.583771	-0.713790	-0.407214
C	6.048704	-0.295442	-0.432626
H	-2.087915	-0.674020	1.081418
H	-2.443055	0.199662	-1.816834
H	-3.835584	-2.418575	0.535340
H	-4.156013	-1.557257	-0.964081
H	-4.544796	-0.528017	1.881359
H	-5.753186	-0.743917	0.646700
H	-3.376661	2.365324	-0.692352
H	-5.769806	1.909332	1.820265
H	-6.546841	1.640767	0.271826
H	-5.366040	2.946063	0.444037
H	-0.797013	-3.217933	-2.088948
H	-2.533312	-2.954386	-1.941076
H	-1.517019	-1.670993	-2.570758
H	1.033961	2.361199	1.857828
H	2.081346	1.196567	-2.141780
H	3.769173	2.010736	-0.726504
H	3.276565	3.083313	0.561269
H	-0.027931	-3.486099	0.149907
H	-0.584380	-2.338124	1.491962
H	3.304707	1.249604	2.203336
H	4.850724	1.474356	1.434115
H	4.336857	-0.895105	1.722800
H	2.835207	-0.757702	0.881183
H	-2.318669	1.693960	1.368263
H	0.304709	0.670884	-3.458758
H	4.063958	-0.263942	-1.259304
H	4.516670	-1.795214	-0.550330
H	6.537758	-0.649577	-1.339301
H	6.164016	0.788792	-0.402710
H	6.589747	-0.710419	0.419521
Ag	1.012891	-1.004781	-0.209772

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	1.342637
O1	H47	0.968242
O2	C12	1.354625
O2	H48	0.958577
C3	C4	1.552696
C3	C5	1.535367
C3	C10	1.514630
C3	H24	1.094422
C4	C8	1.514007
C4	C7	1.512167
C4	H25	1.091433
C5	C6	1.522791
C5	H27	1.092746
C5	H26	1.091339
C6	C9	1.505703
C6	H28	1.095491
C6	H29	1.092229
C7	C9	1.333017
C7	H30	1.086131
C8	C11	1.403010
C8	C12	1.400644
C9	C13	1.497490
C10	C14	1.499669
C10	C19	1.361926
C11	C16	1.396623
C12	C17	1.404789
C13	H31	1.092345
C13	H32	1.091981
C13	H33	1.088497
C14	H35	1.091863
C14	H36	1.089122
C14	H34	1.088232
C15	C18	1.506544
C15	C17	1.406180
C15	C16	1.384013
C16	H37	1.082103
C17	H38	1.084651
C18	C20	1.535727
C18	H40	1.091231
C18	H39	1.091148
C19	Ag54	2.306944
C19	H42	1.085477
C19	H41	1.085147
C20	C21	1.526262
C20	H43	1.092197
C20	H44	1.091246
C21	C22	1.528279
C21	H46	1.112698
C21	H45	1.092639
C22	C23	1.523709
C22	H49	1.094818
C22	H50	1.092915
C23	H53	1.091370
C23	H52	1.090759
C23	H51	1.089332

Total SCF energy

	Value	Units
Total Energy	-1108.70492306	Eh
Nuclear Repulsion	2494.94354980	Eh
Electronic Energy	-3603.64847286	Eh
One Electron Energy	-6511.88039189	Eh
Two Electron Energy	2908.23191903	Eh
Potential Energy	-2127.40137631	Eh
Kinetic Energy	1018.69645326	Eh
Virial Ratio	2.08835652
DLPNO-CCSD(T) CCSD Energy	-1113.44402189	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.6393428
T1 diagnostic	0.009785935

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-64.37211	64.58868	0.21657
y	64.51846	-65.42058	-0.90212
z	7.33096	-7.94776	-0.61680
μ [Debye]			2.83176

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1108.70492306	Eh
Final Single Point Energy	-1113.6393428
Nuclear Repulsion	2494.9435498	Eh
DLPNO-CCSD(T) CCSD Energy	-1113.44402189	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.6393428

Report data

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