CBN_Ag_30

Title:	CBN_Ag_30
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280617
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_30
O	-0.552467	-0.997228	1.488890
O	-1.694155	2.821823	-1.078539
C	-1.467732	-1.861310	0.765318
C	-2.709305	-1.068267	0.412233
C	-2.583894	0.294268	0.112440
C	-1.235715	0.893953	0.202954
C	-0.265906	0.184784	0.924792
C	-0.755832	-2.361529	-0.495576
C	-1.717045	-3.009782	1.725289
C	1.404612	1.938466	0.626762
C	2.729899	2.589471	0.943710
C	1.044019	0.670494	1.128299
C	-3.958296	-1.665750	0.351994
C	-0.822426	2.122966	-0.332344
C	-3.730825	1.024533	-0.198038
C	3.975552	1.702102	1.067512
C	0.465969	2.624131	-0.120765
C	-4.984399	0.429910	-0.249905
C	4.272277	0.749488	-0.091241
C	-5.081023	-0.930205	0.016848
C	4.157995	1.330008	-1.499810
C	-6.208809	1.243756	-0.560782
C	3.961287	0.257528	-2.562039
H	0.187104	-2.853105	-0.233232
H	-1.374118	-3.091213	-1.016379
H	-0.596414	-1.546138	-1.215647
H	-0.764185	-3.438137	2.034150
H	-2.244813	-2.658615	2.609924
H	-2.303372	-3.795961	1.253892
H	2.906547	3.371699	0.203818
H	2.606781	3.116108	1.894405
H	1.669309	0.145804	1.841850
H	-4.069235	-2.719094	0.571460
H	-3.652918	2.080782	-0.400236
H	3.928986	1.118142	1.989505
H	4.824875	2.375676	1.196769
H	0.722013	3.591110	-0.540417
H	5.268236	0.324453	0.049878
H	3.613857	-0.134723	-0.002492
H	-6.046116	-1.420296	-0.026988
H	5.060061	1.899848	-1.730737
H	3.331764	2.042482	-1.559215
H	-6.906774	0.684461	-1.183070
H	-6.733248	1.513621	0.357786
H	-5.953050	2.166221	-1.079763
H	-1.302342	3.647110	-1.369409
H	3.947657	0.667888	-3.570624
H	4.725129	-0.518886	-2.514679
H	2.980711	-0.262424	-2.454529
Ag	1.611602	-0.537762	-0.817745

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	1.451862
O1	C7	1.340700
O2	C14	1.343547
O2	H46	0.958760
C3	C8	1.531951
C3	C9	1.517461
C3	C4	1.514955
C4	C5	1.400752
C4	C13	1.385855
C5	C6	1.478310
C5	C15	1.394681
C6	C14	1.402792
C6	C7	1.401606
C7	C12	1.411819
C8	H26	1.099445
C8	H24	1.095262
C8	H25	1.089014
C9	H27	1.089415
C9	H28	1.088318
C9	H29	1.088151
C10	C11	1.510182
C10	C12	1.410432
C10	C17	1.382022
C11	C16	1.534406
C11	H31	1.093767
C11	H30	1.091112
C12	Ag50	2.359898
C12	H32	1.084178
C13	C20	1.383425
C13	H33	1.081668
C14	C17	1.398533
C15	C18	1.388422
C15	H34	1.078246
C16	C19	1.529126
C16	H35	1.092359
C16	H36	1.091677
C17	H37	1.084765
C18	C22	1.502721
C18	C20	1.389391
C19	C21	1.527786
C19	H39	1.105994
C19	H38	1.092018
C20	H40	1.083289
C21	C23	1.522248
C21	H42	1.092614
C21	H41	1.091681
C22	H44	1.091618
C22	H43	1.089591
C22	H45	1.088897
C23	H49	1.115095
C23	H48	1.090191
C23	H47	1.088956

Total SCF energy

	Value	Units
Total Energy	-1106.39197492	Eh
Nuclear Repulsion	2385.15991396	Eh
Electronic Energy	-3491.55188888	Eh
One Electron Energy	-6290.35965311	Eh
Two Electron Energy	2798.80776423	Eh
Potential Energy	-2122.82357278	Eh
Kinetic Energy	1016.43159786	Eh
Virial Ratio	2.08850608
DLPNO-CCSD(T) CCSD Energy	-1111.03251305	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1111.23035508
T1 diagnostic	0.009901081

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-104.72156	106.75864	2.03708
y	47.69828	-47.49067	0.20761
z	43.31719	-44.34949	-1.03230
μ [Debye]			5.82868

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1106.39197492	Eh
Nuclear Repulsion	2385.15991396	Eh
DLPNO-CCSD(T) CCSD Energy	-1111.03251305	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1111.23035508

Report data

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