/CCSD(T)/6PPD_N2 6PPD_N2_C011

Title:	/CCSD(T)/6PPD_N2 6PPD_N2_C011
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/504846
Program:	Orca 6.0.0 - RELEASE
Author:	Hail, Mylena
Formula:	C18H25N2
Calculation type:	Single point
Method:	DLPNO-CCSD(T) ( Grid 0.1 )

JOB |

Atomic coordinates [Å]

45
/CCSD(T)/6PPD_N2 6PPD_N2_C011
N	4.730898	-0.357821	3.030706
N	9.106664	-2.107591	-0.010808
C	2.370134	-0.142141	3.628860
C	3.425336	0.068932	2.541468
C	1.809494	-1.560373	3.778642
C	3.467368	1.522096	2.074520
C	2.863582	-2.611237	4.120807
C	0.697646	-1.562667	4.824614
C	5.770454	-0.765583	2.273819
C	5.718165	-0.796859	0.868079
C	6.962860	-1.194382	2.900670
C	7.950279	-1.645215	0.783423
C	6.803369	-1.236246	0.135175
C	8.037558	-1.630506	2.168383
C	9.559871	-3.496894	0.237615
C	10.894990	-3.714754	0.508535
C	8.633228	-4.519915	0.177695
C	11.321455	-5.017238	0.726669
C	9.074493	-5.814514	0.391843
C	10.413509	-6.061781	0.665976
H	2.775710	0.202243	4.589416
H	1.536055	0.528128	3.410797
H	3.164806	-0.574494	1.693711
H	1.364659	-1.834066	2.814898
H	3.628414	2.187758	2.924051
H	2.527736	1.799606	1.596731
H	4.274712	1.691145	1.360910
H	3.616894	-2.716269	3.339493
H	2.395465	-3.586399	4.259947
H	3.376047	-2.361723	5.054847
H	1.091132	-1.301663	5.810349
H	-0.085971	-0.844650	4.578527
H	0.235488	-2.547049	4.904076
H	4.831547	-0.471608	0.345117
H	7.025237	-1.183139	3.981441
H	6.738814	-1.249529	-0.947914
H	8.933999	-1.968990	2.674382
H	9.900026	-1.485247	0.143121
H	11.600853	-2.892811	0.552622
H	7.588374	-4.312112	-0.015335
H	12.363135	-5.209723	0.944022
H	8.368481	-6.632610	0.348854
H	10.748747	-7.076012	0.836193
H	4.851741	-0.383772	4.027155
H	8.867289	-2.008149	-0.997306

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	H44	1.004085
N1	C4	1.458069
N1	C9	1.349009
N2	C12	1.477099
N2	H38	1.020014
N2	H45	1.019984
N2	C15	1.482320
C3	H21	1.098071
C3	H22	1.092016
C3	C4	1.529845
C3	C5	1.532362
C4	C6	1.526923
C4	H23	1.095703
C5	C7	1.527250
C5	H24	1.096170
C5	C8	1.526522
C6	H25	1.091212
C6	H27	1.090698
C6	H26	1.090047
C7	H29	1.090612
C7	H28	1.090395
C7	H30	1.094216
C8	H31	1.092990
C8	H32	1.090946
C8	H33	1.090372
C9	C10	1.407060
C9	C11	1.413734
C10	C13	1.381259
C10	H34	1.079523
C11	C14	1.371650
C11	H35	1.082628
C12	C14	1.387785
C12	C13	1.379450
C13	H36	1.085092
C14	H37	1.083611
C15	C16	1.379639
C15	C17	1.381604
C16	C18	1.387775
C16	H39	1.084332
C17	C19	1.384399
C17	H40	1.082665
C18	H41	1.081383
C18	C20	1.385323
C19	H42	1.081472
C19	C20	1.388976
C20	H43	1.081676

Total SCF energy

	Value	Units
Total Energy	-805.16939620133371	Eh
Nuclear Repulsion	1471.43562631815303	Eh
Electronic Energy	-2276.60502251948674	Eh
One Electron Energy	-3994.97981680772500	Eh
Two Electron Energy	1718.37479428823826	Eh
Potential Energy	-1609.69196938172172	Eh
Kinetic Energy	804.52257318038801	Eh
Virial Ratio	2.00080398368238
DLPNO-CCSD(T) CCSD Energy	-808.6320287	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-808.79104238
T1 diagnostic	0.009645899

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-25.909662096	29.001448614	3.091786518
y	7.414117181	-7.847780163	-0.433662983
z	11.529591015	-13.329050304	-1.799459289
μ [Debye]			9.159386352

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-805.1693962	Eh
Final Single Point Energy	-808.79104238	Eh
Nuclear Repulsion	1471.43562632	Eh
DLPNO-CCSD(T) CCSD Energy	-808.6320287	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-808.79104238

Report data

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