/CCSD(T)/6PPD_N2 6PPD_N2_C007

Title:	/CCSD(T)/6PPD_N2 6PPD_N2_C007
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/504844
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_C007
N	5.241688	0.144131	3.450222
N	8.479544	-2.491085	-0.303799
C	2.875690	-0.284131	4.017272
C	3.876739	0.649059	3.330997
C	2.697843	-1.659943	3.370644
C	3.819920	2.053691	3.919538
C	2.018878	-2.620408	4.343268
C	1.900704	-1.573480	2.070622
C	5.986865	-0.494795	2.521956
C	5.511392	-0.821933	1.239114
C	7.314789	-0.861484	2.842087
C	7.617977	-1.801143	0.677722
C	6.325790	-1.465577	0.329088
C	8.118871	-1.507299	1.937362
C	8.991466	-3.823225	0.096091
C	8.091370	-4.780930	0.522201
C	10.348731	-4.057639	0.018020
C	8.581042	-6.026730	0.875323
C	10.825520	-5.309392	0.381170
C	9.943223	-6.289303	0.805815
H	3.198708	-0.406752	5.056480
H	1.903906	0.217685	4.059287
H	3.645932	0.721422	2.267421
H	3.692092	-2.063203	3.145402
H	4.053138	2.036126	4.987142
H	2.820798	2.473138	3.809812
H	4.528356	2.716815	3.423971
H	2.608796	-2.750130	5.251852
H	1.874728	-3.603634	3.893248
H	1.035503	-2.244595	4.635868
H	0.875836	-1.253314	2.271646
H	2.325216	-0.862038	1.359194
H	1.851209	-2.543522	1.574273
H	4.499360	-0.584517	0.950883
H	7.704920	-0.627718	3.824648
H	5.932031	-1.703927	-0.653544
H	9.127604	-1.787853	2.216572
H	9.279754	-1.901517	-0.532959
H	7.034456	-4.557010	0.593153
H	11.033787	-3.286826	-0.317106
H	7.896103	-6.793611	1.210505
H	11.886380	-5.512946	0.330824
H	10.317580	-7.264099	1.088031
H	5.685394	0.312975	4.336614
H	7.951118	-2.585160	-1.171134

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	1.005522
N1	C4	1.460223
N1	C9	1.350997
N2	H45	1.019978
N2	C12	1.477058
N2	H38	1.020020
N2	C15	1.482084
C3	H21	1.095139
C3	H22	1.094508
C3	C4	1.530985
C3	C5	1.530561
C4	C6	1.524008
C4	H23	1.090735
C5	H24	1.096305
C5	C7	1.526265
C5	C8	1.527404
C6	H25	1.092922
C6	H26	1.089137
C6	H27	1.089588
C7	H28	1.091034
C7	H30	1.092647
C7	H29	1.090885
C8	H32	1.092012
C8	H31	1.092370
C8	H33	1.090777
C9	C11	1.414329
C9	C10	1.406690
C10	H34	1.078727
C10	C13	1.380460
C11	C14	1.371916
C11	H35	1.082716
C12	C14	1.387059
C12	C13	1.379818
C13	H36	1.085091
C14	H37	1.083610
C15	C16	1.381644
C15	C17	1.379570
C16	C18	1.384374
C16	H39	1.082701
C17	C19	1.387837
C17	H40	1.084326
C18	C20	1.388997
C18	H41	1.081478
C19	H42	1.081385
C19	C20	1.385279
C20	H43	1.081673

Total SCF energy

	Value	Units
Total Energy	-805.16914385743280	Eh
Nuclear Repulsion	1487.58723259655267	Eh
Electronic Energy	-2292.75637645398547	Eh
One Electron Energy	-4027.19782149386629	Eh
Two Electron Energy	1734.44144503988082	Eh
Potential Energy	-1609.69388337866371	Eh
Kinetic Energy	804.52473952123091	Eh
Virial Ratio	2.00080097516527
DLPNO-CCSD(T) CCSD Energy	-808.63238703	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-808.79138126
T1 diagnostic	0.009641373

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-23.911412180	26.540061027	2.628648847
y	8.109023848	-8.746235504	-0.637211656
z	10.336198601	-12.239699809	-1.903501208
μ [Debye]			8.406840901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-805.16914386	Eh
Final Single Point Energy	-808.79138126	Eh
Nuclear Repulsion	1487.5872326	Eh
DLPNO-CCSD(T) CCSD Energy	-808.63238703	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-808.79138126

Report data

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