/CCSD(T)/6PPD_N2 6PPD_N2_C006

Title:	/CCSD(T)/6PPD_N2 6PPD_N2_C006
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/504774
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_C006
N	5.172526	-0.577292	4.062596
N	8.044800	-4.628280	1.440929
C	2.797688	0.042135	3.773951
C	4.258551	0.427835	3.526664
C	2.295807	-1.187108	3.012625
C	4.590556	1.776059	4.154971
C	1.001125	-1.704703	3.633474
C	2.086544	-0.885830	1.529894
C	5.845449	-1.544205	3.400929
C	5.728194	-1.752904	2.011062
C	6.714605	-2.393080	4.118027
C	7.284549	-3.558428	2.119311
C	6.444722	-2.745285	1.380601
C	7.423490	-3.387752	3.485623
C	8.971646	-4.195432	0.368470
C	9.900918	-3.212241	0.649111
C	8.875943	-4.800215	-0.867753
C	10.772824	-2.831109	-0.356329
C	9.752886	-4.403472	-1.867605
C	10.698236	-3.424202	-1.610156
H	2.677385	-0.119336	4.850425
H	2.164206	0.898819	3.523333
H	4.445206	0.502574	2.454660
H	3.048130	-1.978942	3.106211
H	3.949652	2.555879	3.745900
H	5.628651	2.051021	3.970534
H	4.427523	1.750510	5.235355
H	1.146005	-1.990774	4.676291
H	0.625201	-2.576082	3.095657
H	0.223533	-0.937661	3.603424
H	1.811955	-1.787203	0.980559
H	1.280467	-0.160462	1.397909
H	2.975134	-0.467936	1.051998
H	5.064730	-1.140630	1.420476
H	6.826905	-2.259042	5.186338
H	6.346242	-2.875015	0.309164
H	8.082517	-4.023916	4.067103
H	7.398640	-5.309590	1.042670
H	9.934637	-2.741940	1.623741
H	8.134913	-5.567607	-1.062031
H	11.510242	-2.064610	-0.160668
H	9.692667	-4.862303	-2.844970
H	11.380749	-3.117229	-2.391161
H	5.321122	-0.534208	5.056191
H	8.573270	-5.134633	2.151293

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	1.005569
N1	C4	1.460429
N1	C9	1.351129
N2	C15	1.482083
N2	H45	1.019947
N2	C12	1.477419
N2	H38	1.019959
C3	H21	1.095145
C3	H22	1.094539
C3	C4	1.531025
C3	C5	1.530536
C4	H23	1.090696
C4	C6	1.524042
C5	H24	1.096243
C5	C8	1.527433
C5	C7	1.526289
C6	H26	1.089616
C6	H27	1.092914
C6	H25	1.089136
C7	H28	1.091006
C7	H30	1.092660
C7	H29	1.090810
C8	H33	1.092068
C8	H31	1.090707
C8	H32	1.092401
C9	C10	1.410331
C9	C11	1.410762
C10	C13	1.376849
C10	H34	1.078821
C11	C14	1.375436
C11	H35	1.082528
C12	C14	1.383923
C12	C13	1.382824
C13	H36	1.083746
C14	H37	1.084961
C15	C17	1.379554
C15	C16	1.381655
C16	C18	1.384338
C16	H39	1.082693
C17	H40	1.084325
C17	C19	1.387854
C18	H41	1.081475
C18	C20	1.389030
C19	H42	1.081385
C19	C20	1.385257
C20	H43	1.081677

Total SCF energy

	Value	Units
Total Energy	-805.16896423230423	Eh
Nuclear Repulsion	1484.04700040249668	Eh
Electronic Energy	-2289.21596463480091	Eh
One Electron Energy	-4020.16179977845422	Eh
Two Electron Energy	1730.94583514365331	Eh
Potential Energy	-1609.69333198796448	Eh
Kinetic Energy	804.52436775566025	Eh
Virial Ratio	2.00080121436028
DLPNO-CCSD(T) CCSD Energy	-808.63217233	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-808.79103965
T1 diagnostic	0.009646182

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-24.002997478	26.335476710	2.332479231
y	12.314819939	-14.499526264	-2.184706324
z	7.053494714	-7.721695005	-0.668200291
μ [Debye]			8.298841128

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-805.16896423	Eh
Final Single Point Energy	-808.79103965	Eh
Nuclear Repulsion	1484.0470004	Eh
DLPNO-CCSD(T) CCSD Energy	-808.63217233	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-808.79103965

Report data

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