/CCSD(T)/DNPD DNPD_C00

Title:	/CCSD(T)/DNPD DNPD_C00
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/504865
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_C00
N	5.789232	0.808189	1.619596
N	10.812980	-1.446795	0.510920
C	4.512404	0.287077	1.277465
C	11.769798	-0.582252	-0.211921
C	2.880788	-0.406297	-0.364316
C	13.882871	0.539936	-0.310786
C	1.971215	-0.722051	0.673317
C	13.538109	1.028487	-1.594972
C	6.992952	0.241901	1.327263
C	9.487844	-0.852013	0.790187
C	4.151686	0.115987	-0.028837
C	12.957946	-0.285058	0.374655
C	3.606932	-0.029799	2.315236
C	11.399647	-0.106244	-1.481435
C	2.367630	-0.511874	2.015952
C	12.281881	0.683925	-2.154803
C	8.175271	0.899787	1.719424
C	9.411703	0.361170	1.454025
C	7.106499	-0.984408	0.654134
C	8.349385	-1.523558	0.390760
C	2.485161	-0.605559	-1.709476
C	15.133276	0.884503	0.251174
C	0.694839	-1.233691	0.337171
C	14.458985	1.851363	-2.283606
C	1.247893	-1.099338	-2.002193
C	16.000122	1.680706	-0.439228
C	0.342325	-1.418586	-0.967361
C	15.659830	2.168448	-1.718222
H	4.837666	0.391870	-0.821302
H	13.214789	-0.665979	1.357801
H	5.799592	1.593548	2.245893
H	10.664314	-2.300624	-0.027020
H	3.911054	0.110476	3.345105
H	10.432581	-0.351449	-1.901737
H	1.672163	-0.750480	2.811279
H	12.024487	1.063240	-3.135557
H	8.109508	1.850426	2.233394
H	10.308250	0.892687	1.749114
H	6.217570	-1.516279	0.348554
H	8.413831	-2.476396	-0.124243
H	3.178724	-0.356212	-2.503705
H	15.395003	0.509006	1.232783
H	0.001106	-1.474683	1.133463
H	14.197300	2.225313	-3.265508
H	0.953214	-1.246904	-3.033113
H	16.956765	1.941522	-0.006264
H	-0.635957	-1.809107	-1.215366
H	16.359723	2.798124	-2.251408
H	11.250484	-1.741965	1.383713

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	H31	1.004562
N1	C3	1.420880
N1	C9	1.362014
N2	H49	1.019952
N2	C10	1.479101
N2	H32	1.020051
N2	C4	1.478321
C3	C11	1.365948
C3	C13	1.413244
C4	C14	1.405440
C4	C12	1.357973
C5	C11	1.414393
C5	C21	1.416221
C5	C7	1.415523
C6	C22	1.413520
C6	C8	1.416572
C6	C12	1.416309
C7	C15	1.415623
C7	C23	1.415594
C8	C16	1.417830
C8	C24	1.413985
C9	C17	1.408717
C9	C19	1.403506
C10	C20	1.380798
C10	C18	1.385024
C11	H29	1.083827
C12	H30	1.085194
C13	H33	1.082958
C13	C15	1.363025
C14	H34	1.082588
C14	C16	1.362398
C15	H35	1.083122
C16	H36	1.082594
C17	H37	1.082684
C17	C18	1.374521
C18	H38	1.083229
C19	C20	1.380150
C19	H39	1.080028
C20	H40	1.085026
C21	C25	1.363940
C21	H41	1.083514
C22	C26	1.364557
C22	H42	1.083077
C23	C27	1.363912
C23	H43	1.083247
C24	C28	1.364636
C24	H44	1.082797
C25	H45	1.082316
C25	C27	1.411683
C26	C28	1.410502
C26	H46	1.081965
C27	H47	1.082150
C28	H48	1.081956

Total SCF energy

	Value	Units
Total Energy	-1105.90882611496772	Eh
Nuclear Repulsion	2183.28744360271412	Eh
Electronic Energy	-3289.19626971768184	Eh
One Electron Energy	-5816.56679664833246	Eh
Two Electron Energy	2527.37052693065061	Eh
Potential Energy	-2210.93768465414496	Eh
Kinetic Energy	1105.02885853917724	Eh
Virial Ratio	2.00079632995011
DLPNO-CCSD(T) CCSD Energy	-1110.43918319	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1110.67182114
T1 diagnostic	0.009992669

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	2.312931508	1.395038749	3.707970258
y	-0.926701467	0.036381086	-0.890320381
z	-0.903342144	1.449913940	0.546571796
μ [Debye]			9.791847365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1105.90882611	Eh
Final Single Point Energy	-1110.67182114	Eh
Nuclear Repulsion	2183.2874436	Eh
DLPNO-CCSD(T) CCSD Energy	-1110.43918319	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1110.67182114

Report data

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