/CCSD(T)/6PPD_N2 6PPD_N2_C015

Title:	/CCSD(T)/6PPD_N2 6PPD_N2_C015
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/504848
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_C015
N	5.393951	-0.809836	4.270999
N	8.380261	-4.654150	1.477848
C	2.994781	-0.898374	3.716103
C	4.263929	-0.040208	3.762672
C	1.787501	-0.276990	3.008673
C	4.103870	1.202478	4.625060
C	2.077691	0.035055	1.542050
C	0.584598	-1.208510	3.130184
C	6.089067	-1.742816	3.583274
C	5.859327	-1.997056	2.214881
C	7.098357	-2.483763	4.230395
C	7.588017	-3.640655	2.205423
C	6.607043	-2.933374	1.535411
C	7.839090	-3.421335	3.548969
C	9.134591	-4.173886	0.296277
C	9.985472	-3.095219	0.443339
C	8.964266	-4.831271	-0.904571
C	10.698210	-2.669623	-0.664438
C	9.681319	-4.389628	-2.007705
C	10.545920	-3.314281	-1.885401
H	3.228893	-1.849479	3.224968
H	2.722940	-1.149838	4.746373
H	4.527334	0.284783	2.753003
H	1.531702	0.660104	3.513117
H	5.022518	1.788515	4.640261
H	3.845397	0.931521	5.651884
H	3.306906	1.837393	4.242933
H	1.188303	0.423839	1.045569
H	2.380076	-0.870580	1.007462
H	2.864839	0.780738	1.418623
H	-0.300267	-0.770154	2.667765
H	0.780192	-2.162421	2.633372
H	0.346469	-1.418996	4.173867
H	5.090832	-1.457086	1.681985
H	7.296351	-2.310176	5.280351
H	6.424216	-3.100238	0.480347
H	8.609470	-3.976282	4.073995
H	7.770948	-5.413966	1.174846
H	10.079155	-2.587265	1.394912
H	8.287199	-5.673606	-0.992874
H	11.371835	-1.828382	-0.574301
H	9.560256	-4.888908	-2.959260
H	11.103863	-2.972390	-2.746697
H	5.580788	-0.735556	5.255452
H	9.033270	-5.073953	2.139402

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	1.004775
N1	C4	1.458655
N1	C9	1.351519
N2	H38	1.019997
N2	H45	1.019955
N2	C12	1.477900
N2	C15	1.481816
C3	C5	1.531045
C3	H21	1.095729
C3	H22	1.094800
C3	C4	1.532760
C4	C6	1.521052
C4	H23	1.092901
C5	C7	1.527274
C5	H24	1.094551
C5	C8	1.526260
C6	H25	1.089764
C6	H27	1.088251
C6	H26	1.092975
C7	H30	1.091274
C7	H28	1.090256
C7	H29	1.094256
C8	H32	1.093172
C8	H31	1.090401
C8	H33	1.091001
C9	C10	1.410644
C9	C11	1.409409
C10	C13	1.377480
C10	H34	1.079875
C11	H35	1.082470
C11	C14	1.375525
C12	C14	1.384289
C12	C13	1.382560
C13	H36	1.083711
C14	H37	1.084944
C15	C17	1.379566
C15	C16	1.381719
C16	H39	1.082721
C16	C18	1.384304
C17	H40	1.084318
C17	C19	1.387847
C18	C20	1.389074
C18	H41	1.081472
C19	C20	1.385231
C19	H42	1.081385
C20	H43	1.081675

Total SCF energy

	Value	Units
Total Energy	-805.17088998018198	Eh
Nuclear Repulsion	1469.77548577437892	Eh
Electronic Energy	-2274.94637575456090	Eh
One Electron Energy	-3991.69579728603549	Eh
Two Electron Energy	1716.74942153147458	Eh
Potential Energy	-1609.69682581754660	Eh
Kinetic Energy	804.52593583736461	Eh
Virial Ratio	2.00080165736627
DLPNO-CCSD(T) CCSD Energy	-808.63321358	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-808.79214286
T1 diagnostic	0.009626371

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-26.023991097	28.579583908	2.555592811
y	13.037150088	-15.282617664	-2.245467576
z	6.702973228	-7.332558781	-0.629585553
μ [Debye]			8.793870710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-805.17088998	Eh
Final Single Point Energy	-808.79214286	Eh
Nuclear Repulsion	1469.77548577	Eh
DLPNO-CCSD(T) CCSD Energy	-808.63321358	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-808.79214286

Report data

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