CBC_Ag_Iso1_100

Title:	CBC_Ag_Iso1_100
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280751
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2Ag
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

54
CBC_Ag_Iso1_100
O	2.067632	-0.403965	-1.322626
O	1.363876	-3.926115	1.714727
C	3.290275	0.001233	-0.643838
C	2.932328	0.999442	0.473495
C	3.942991	-1.204608	-0.016998
C	1.251379	-1.257548	-0.688698
C	4.152623	0.617351	-1.728495
C	2.082410	2.211382	0.048045
C	1.755160	-2.168744	0.238563
C	-0.991333	-2.193756	-0.471239
C	3.199400	-2.204112	0.442607
C	-2.418750	-2.301079	-0.946696
C	-0.114379	-1.247923	-1.050212
C	-3.220098	-0.996656	-0.955089
C	0.856107	-3.062643	0.823798
C	-0.500596	-3.060155	0.486301
C	-3.476825	-0.415033	0.431161
C	0.853362	2.387523	0.909051
C	-4.171385	0.945774	0.419709
C	-0.315599	3.008615	0.576246
C	-5.589242	0.911044	-0.136981
C	-1.306613	3.398343	1.641794
C	-0.580512	3.591160	-0.785477
H	2.416763	0.440302	1.258871
H	3.871627	1.324654	0.922561
H	5.021232	-1.206321	0.076982
H	4.368159	-0.118665	-2.501207
H	3.654214	1.466736	-2.194222
H	5.095296	0.960973	-1.303313
H	1.806746	2.131226	-1.003758
H	2.672470	3.127754	0.131972
H	3.635030	-3.064542	0.930417
H	-2.395661	-2.704511	-1.962561
H	-2.939209	-3.040924	-0.336071
H	-0.393607	-0.714864	-1.954710
H	-4.174845	-1.195126	-1.443599
H	-2.719347	-0.253046	-1.585981
H	-1.165386	-3.777131	0.954105
H	-4.068854	-1.124348	1.017505
H	-2.527332	-0.329142	0.990077
H	0.999086	2.173705	1.966915
H	-3.569876	1.651510	-0.167387
H	-4.196171	1.335491	1.440312
H	-6.062965	1.888954	-0.057485
H	-5.608698	0.624686	-1.188847
H	-6.206166	0.199496	0.414788
H	0.692528	-4.536853	2.023775
H	-2.331640	3.178490	1.342710
H	-1.102735	2.914017	2.595643
H	-1.249692	4.478945	1.793960
H	-1.625414	3.467744	-1.071636
H	-0.391989	4.667252	-0.747768
H	0.051376	3.174546	-1.566909
Ag	-0.500071	0.603836	0.275263

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	1.455951
O1	C6	1.340424
O2	C15	1.340585
O2	H47	0.958759
C3	C4	1.540448
C3	C7	1.516485
C3	C5	1.507654
C4	C8	1.540184
C4	H24	1.093280
C4	H25	1.090736
C5	C11	1.327845
C5	H26	1.082330
C6	C13	1.412827
C6	C9	1.394233
C7	H29	1.089719
C7	H28	1.089389
C7	H27	1.088696
C8	C18	1.510932
C8	H31	1.093139
C8	H30	1.090278
C9	C11	1.459011
C9	C15	1.396371
C10	C12	1.508342
C10	C13	1.413810
C10	C16	1.381431
C11	H32	1.080774
C12	C14	1.530931
C12	H33	1.093285
C12	H34	1.091380
C13	Ag54	2.309687
C13	H35	1.086387
C14	C17	1.525085
C14	H37	1.096235
C14	H36	1.090676
C15	C16	1.398053
C16	H38	1.083901
C17	C19	1.527855
C17	H40	1.105125
C17	H39	1.094269
C18	Ag54	2.327017
C18	C20	1.364912
C18	H41	1.089050
C19	C21	1.523623
C19	H42	1.097524
C19	H43	1.092760
C20	Ag54	2.430552
C20	C22	1.506449
C20	C23	1.504602
C21	H46	1.091487
C21	H45	1.090322
C21	H44	1.089514
C22	H50	1.092747
C22	H48	1.090168
C22	H49	1.089021
C23	H52	1.093132
C23	H51	1.090385
C23	H53	1.087881

Total SCF energy

	Value	Units
Total Energy	-1108.70623183	Eh
Nuclear Repulsion	2490.09858333	Eh
Electronic Energy	-3598.80481517	Eh
One Electron Energy	-6502.02878416	Eh
Two Electron Energy	2903.22396899	Eh
Potential Energy	-2127.31320690	Eh
Kinetic Energy	1018.60697507	Eh
Virial Ratio	2.08845341
DLPNO-CCSD(T) CCSD Energy	-1113.44031696	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.63517811
T1 diagnostic	0.010052307

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	15.88728	-16.50788	-0.62059
y	-24.80646	25.51254	0.70608
z	-17.18709	17.72011	0.53302
μ [Debye]			2.74678

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1108.70623183	Eh
Nuclear Repulsion	2490.09858333	Eh
DLPNO-CCSD(T) CCSD Energy	-1113.44031696	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.63517811

Report data

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