/CCSD(T)/DNPD DNPD_C06

Title:	/CCSD(T)/DNPD DNPD_C06
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/504868
Program:	Orca 6.0.0 - RELEASE
Author:	Hail, Mylena
Formula:	C26H21N2
Calculation type:	Single point
Method:	DLPNO-CCSD(T) ( Grid 0.1 )

JOB |

Atomic coordinates [Å]

49
/CCSD(T)/DNPD DNPD_C06
N	5.723071	-0.901977	2.103246
N	11.216013	-1.569935	1.149656
C	4.749717	-0.479328	1.156426
C	11.922724	-0.416389	0.552995
C	2.714043	-0.876419	-0.084216
C	13.238998	0.518882	-1.215071
C	2.810151	0.414685	-0.655252
C	13.243380	1.757030	-0.526820
C	7.052209	-1.052908	1.853616
C	9.769195	-1.384490	1.394225
C	3.716338	-1.304557	0.819565
C	12.555626	-0.578910	-0.637359
C	4.838309	0.819000	0.600807
C	11.905449	0.801761	1.253742
C	3.897849	1.245131	-0.287702
C	12.563697	1.864803	0.712783
C	7.593575	-0.865593	0.568525
C	8.943020	-1.025178	0.344693
C	7.920705	-1.415713	2.897164
C	9.268802	-1.582812	2.667850
C	1.625959	-1.707773	-0.442104
C	13.913192	0.409460	-2.452617
C	1.814429	0.839404	-1.566459
C	13.925846	2.855265	-1.099057
C	0.681476	-1.271224	-1.324637
C	14.562830	1.488241	-2.978180
C	0.776025	0.016813	-1.893016
C	14.569286	2.722267	-2.295092
H	3.657386	-2.299801	1.244766
H	12.549546	-1.531947	-1.156311
H	5.386227	-1.200543	3.000714
H	11.363287	-2.378245	0.545353
H	5.649992	1.469203	0.902413
H	11.369701	0.891764	2.190161
H	3.962216	2.240453	-0.710346
H	12.569264	2.814945	1.231639
H	6.944559	-0.600417	-0.253576
H	9.344985	-0.864065	-0.648437
H	7.527533	-1.562981	3.894878
H	9.919036	-1.864024	3.489420
H	1.553145	-2.696033	-0.004281
H	13.909184	-0.538425	-2.976595
H	1.888043	1.829710	-1.999391
H	13.930670	3.802257	-0.574043
H	-0.148069	-1.912919	-1.591790
H	15.078683	1.400334	-3.925191
H	0.017901	0.349991	-2.589706
H	15.090006	3.566875	-2.726518
H	11.656158	-1.805579	2.039127

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C9	1.360773
N1	H31	1.004019
N1	C3	1.422153
N2	C4	1.478551
N2	H49	1.020007
N2	C10	1.479015
N2	H32	1.019920
C3	C13	1.414997
C3	C11	1.364680
C4	C12	1.357910
C4	C14	1.405430
C5	C21	1.415330
C5	C11	1.415880
C5	C7	1.415015
C6	C8	1.416587
C6	C12	1.416296
C6	C22	1.413517
C7	C15	1.416976
C7	C23	1.414972
C8	C16	1.417815
C8	C24	1.413978
C9	C17	1.406991
C9	C19	1.405313
C10	C18	1.383180
C10	C20	1.382695
C11	H29	1.083874
C12	H30	1.085186
C13	H33	1.082848
C13	C15	1.362168
C14	C16	1.362346
C14	H34	1.082593
C15	H35	1.083253
C16	H36	1.082595
C17	C18	1.377160
C17	H37	1.080458
C18	H38	1.083439
C19	H39	1.082453
C19	C20	1.377633
C20	H40	1.084833
C21	C25	1.364363
C21	H41	1.083351
C22	H42	1.083077
C22	C26	1.364557
C23	H43	1.083307
C23	C27	1.364397
C24	H44	1.082800
C24	C28	1.364626
C25	H45	1.082261
C25	C27	1.411040
C26	C28	1.410486
C26	H46	1.081971
C27	H47	1.082191
C28	H48	1.081961

Total SCF energy

	Value	Units
Total Energy	-1105.90931933633601	Eh
Nuclear Repulsion	2193.22648411963428	Eh
Electronic Energy	-3299.13580345597029	Eh
One Electron Energy	-5836.50815026486453	Eh
Two Electron Energy	2537.37234680889424	Eh
Potential Energy	-2210.93810714495885	Eh
Kinetic Energy	1105.02878780862284	Eh
Virial Ratio	2.00079684035152
DLPNO-CCSD(T) CCSD Energy	-1110.43937846	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1110.67193796
T1 diagnostic	0.009993932

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	2.212416087	1.637420063	3.849836150
y	-0.084384101	-1.194655572	-1.279039673
z	-1.286355225	2.375171991	1.088816766
μ [Debye]			10.676369427

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1105.90931934	Eh
Final Single Point Energy	-1110.67193796	Eh
Nuclear Repulsion	2193.22648412	Eh
DLPNO-CCSD(T) CCSD Energy	-1110.43937846	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1110.67193796

Report data

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