CBN_Ag_7

Title:	CBN_Ag_7
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280613
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H26O2Ag
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

50
CBN_Ag_7
O	-0.732669	-1.072544	-1.401697
O	-1.485038	2.749721	1.292530
C	-1.615632	-1.924562	-0.619353
C	-2.777106	-1.094399	-0.114579
C	-2.569383	0.251394	0.209298
C	-1.221368	0.812788	-0.026784
C	-0.363391	0.090662	-0.861732
C	-2.012678	-3.018465	-1.593372
C	-0.805932	-2.497900	0.544261
C	1.359321	1.829610	-0.776773
C	2.670907	2.408036	-1.246104
C	0.925394	0.559381	-1.224622
C	-4.033801	-1.652163	0.066907
C	-0.723533	2.037998	0.448924
C	-3.648983	1.006952	0.670925
C	3.710438	2.697630	-0.151115
C	0.530587	2.531295	0.072320
C	-4.907997	0.452096	0.848244
C	4.185380	1.461650	0.623633
C	-5.084140	-0.894015	0.548994
C	3.510056	1.264793	1.983902
C	-6.057921	1.284093	1.341992
C	3.705658	-0.129165	2.570641
H	-2.577325	-3.802716	-1.093304
H	-2.615794	-2.610836	-2.402575
H	-1.115846	-3.468408	-2.017716
H	0.069021	-3.038828	0.171788
H	-0.503146	-1.712082	1.244338
H	-1.414934	-3.198697	1.113563
H	3.113290	1.733647	-1.982375
H	2.456154	3.339048	-1.775133
H	1.415082	0.074901	-2.064509
H	-4.206144	-2.692857	-0.172198
H	-3.513788	2.052830	0.893123
H	3.319039	3.440842	0.548311
H	4.561378	3.171429	-0.640321
H	0.839456	3.501019	0.447624
H	4.039651	0.568413	-0.007306
H	5.265077	1.506617	0.775587
H	-6.056093	-1.353252	0.683813
H	2.442149	1.499065	1.917898
H	3.917809	1.994431	2.686663
H	-6.510695	0.837183	2.227739
H	-5.739720	2.293232	1.597975
H	-6.836447	1.359651	0.581499
H	-1.049111	3.569985	1.530714
H	4.761238	-0.383504	2.670651
H	3.229767	-0.239507	3.543382
H	3.296991	-0.954100	1.935985
Ag	1.939627	-0.683816	0.397140

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	1.455205
O1	C7	1.334532
O2	C14	1.340936
O2	H46	0.958956
C3	C9	1.529159
C3	C8	1.517558
C3	C4	1.514262
C4	C5	1.399716
C4	C13	1.386838
C5	C6	1.479203
C5	C15	1.396246
C6	C14	1.405446
C6	C7	1.398116
C7	C12	1.418574
C8	H26	1.089415
C8	H25	1.088448
C8	H24	1.088092
C9	H28	1.095124
C9	H27	1.094021
C9	H29	1.089084
C10	C11	1.508345
C10	C12	1.415042
C10	C17	1.378449
C11	C16	1.537365
C11	H31	1.092142
C11	H30	1.092061
C12	Ag50	2.281298
C12	H32	1.086244
C13	C20	1.382175
C13	H33	1.081627
C14	C17	1.399282
C15	C18	1.387236
C15	H34	1.077734
C16	C19	1.534096
C16	H35	1.093048
C16	H36	1.089911
C17	H37	1.084720
C18	C22	1.502775
C18	C20	1.390177
C19	C21	1.531387
C19	H38	1.103265
C19	H39	1.091264
C20	H40	1.083405
C21	C23	1.525005
C21	H41	1.095292
C21	H42	1.092020
C22	H45	1.090945
C22	H43	1.090541
C22	H44	1.088642
C23	H49	1.118175
C23	H47	1.090385
C23	H48	1.088519

Total SCF energy

	Value	Units
Total Energy	-1106.39422194	Eh
Nuclear Repulsion	2382.82840566	Eh
Electronic Energy	-3489.22262761	Eh
One Electron Energy	-6285.76891634	Eh
Two Electron Energy	2796.54628874	Eh
Potential Energy	-2122.79621880	Eh
Kinetic Energy	1016.40199686	Eh
Virial Ratio	2.08853999
DLPNO-CCSD(T) CCSD Energy	-1111.03519427	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1111.23315375
T1 diagnostic	0.010092778

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-128.19565	130.40326	2.20761
y	57.13304	-56.88225	0.25080
z	-5.26538	6.09092	0.82554
μ [Debye]			6.02463

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1106.39422194	Eh
Final Single Point Energy	-1111.23315375
Nuclear Repulsion	2382.82840566	Eh
DLPNO-CCSD(T) CCSD Energy	-1111.03519427	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1111.23315375

Report data

Creative Commons License

This HTML file

Creative Commons License