/CCSD(T)/DNPD DNPD_C12

Title:	/CCSD(T)/DNPD DNPD_C12
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/504870
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_C12
N	5.872259	-0.752473	-1.510806
N	11.041840	-2.059111	0.224995
C	4.790542	-0.327121	-0.690885
C	12.082986	-0.996037	0.134633
C	2.551691	-0.638975	0.163701
C	12.749280	1.279971	-0.155106
C	2.654728	0.578390	0.877755
C	14.099312	0.893864	0.031568
C	7.119831	-1.064292	-1.067002
C	9.679951	-1.729839	-0.222227
C	3.652755	-1.076359	-0.611610
C	11.733867	0.293893	-0.097583
C	4.889394	0.899302	0.007612
C	13.415004	-1.408313	0.323917
C	3.851465	1.330410	0.777245
C	14.401264	-0.469523	0.270359
C	8.117854	-1.423426	-1.993170
C	9.386029	-1.752722	-1.575902
C	7.449238	-1.054043	0.298514
C	8.723887	-1.381605	0.712366
C	1.356203	-1.391084	0.254955
C	12.444905	2.639612	-0.396188
C	1.558801	1.010972	1.661311
C	15.110161	1.881110	-0.028224
C	0.316435	-0.949036	1.019724
C	13.442544	3.568904	-0.447479
C	0.418135	0.265646	1.730573
C	14.787658	3.186051	-0.261913
H	3.585552	-2.017545	-1.144941
H	10.700622	0.579503	-0.243630
H	5.667985	-0.934583	-2.476871
H	11.373200	-2.865294	-0.304677
H	5.789627	1.492940	-0.090756
H	13.655046	-2.449540	0.507339
H	3.924413	2.271214	1.309207
H	15.433819	-0.763341	0.409692
H	7.883828	-1.440253	-3.050009
H	10.142084	-2.015387	-2.306954
H	6.697268	-0.802035	1.032174
H	8.959255	-1.366381	1.771012
H	1.278052	-2.322947	-0.291986
H	11.412049	2.932253	-0.538968
H	1.638730	1.944995	2.204198
H	16.142294	1.586198	0.113871
H	-0.594599	-1.529758	1.083240
H	13.205059	4.608269	-0.632007
H	-0.415972	0.604376	2.331093
H	15.565882	3.936414	-0.306456
H	10.989155	-2.373173	1.194296

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	C3	1.422430
N1	C9	1.360378
N1	H31	1.004078
N2	C4	1.490730
N2	H32	1.019943
N2	C10	1.470772
N2	H49	1.020272
C3	C13	1.414844
C3	C11	1.364625
C4	C12	1.356366
C4	C14	1.407150
C5	C7	1.415086
C5	C21	1.415340
C5	C11	1.415893
C6	C12	1.416588
C6	C8	1.416514
C6	C22	1.413997
C7	C23	1.414971
C7	C15	1.416974
C8	C24	1.414230
C8	C16	1.416693
C9	C17	1.408124
C9	C19	1.404723
C10	C20	1.381589
C10	C18	1.385406
C11	H29	1.083877
C12	H30	1.081896
C13	H33	1.082821
C13	C15	1.362162
C14	C16	1.362683
C14	H34	1.084167
C15	H35	1.083244
C16	H36	1.082549
C17	H37	1.082571
C17	C18	1.375070
C18	H38	1.083997
C19	C20	1.379602
C19	H39	1.080381
C20	H40	1.084602
C21	H41	1.083338
C21	C25	1.364330
C22	H42	1.082966
C22	C26	1.364367
C23	H43	1.083288
C23	C27	1.364341
C24	C28	1.364364
C24	H44	1.082803
C25	H45	1.082245
C25	C27	1.411064
C26	C28	1.410795
C26	H46	1.082002
C27	H47	1.082172
C28	H48	1.081971

Total SCF energy

	Value	Units
Total Energy	-1105.90824774421799	Eh
Nuclear Repulsion	2195.68854019319178	Eh
Electronic Energy	-3301.59678793740977	Eh
One Electron Energy	-5841.35181245440344	Eh
Two Electron Energy	2539.75502451699367	Eh
Potential Energy	-2210.93586417209690	Eh
Kinetic Energy	1105.02761642787891	Eh
Virial Ratio	2.00079693150040
DLPNO-CCSD(T) CCSD Energy	-1110.43867124	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1110.67130256
T1 diagnostic	0.009998774

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	1.928727347	1.747911866	3.676639213
y	-0.102547545	-1.614353006	-1.716900550
z	1.007929338	-1.102325689	-0.094396351
μ [Debye]			10.316798966

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1105.90824774	Eh
Final Single Point Energy	-1110.67130256	Eh
Nuclear Repulsion	2195.68854019	Eh
DLPNO-CCSD(T) CCSD Energy	-1110.43867124	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1110.67130256

Report data

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