/CCSD(T)/6PPD_N1 6PPD_N1_C025

Title:	/CCSD(T)/6PPD_N1 6PPD_N1_C025
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/504834
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_N1 6PPD_N1_C025
N	3.756471	-1.258489	3.298056
N	8.522174	-1.267138	0.322822
C	2.961897	-3.611367	3.001444
C	3.356472	-2.552656	4.017196
C	1.769198	-3.282484	2.095100
C	4.468101	-2.992411	4.946330
C	1.593982	-4.395756	1.065662
C	0.479868	-3.060295	2.882979
C	5.002744	-1.256131	2.518038
C	4.991850	-1.647775	1.188471
C	6.179536	-0.847035	3.120756
C	7.380068	-1.257872	1.064521
C	6.166786	-1.651090	0.472057
C	7.358774	-0.845609	2.407052
C	9.821361	-0.926606	0.788095
C	10.421145	-1.666731	1.799947
C	10.505625	0.128313	0.199815
C	11.694497	-1.335853	2.233437
C	11.788753	0.440359	0.622241
C	12.381863	-0.284520	1.644051
H	3.837099	-3.867403	2.398121
H	2.722951	-4.511131	3.574422
H	2.485000	-2.253386	4.602719
H	1.981189	-2.363062	1.528957
H	2.983924	-1.000643	2.685047
H	4.113294	-3.838215	5.532795
H	4.755132	-2.207520	5.647988
H	5.351374	-3.310326	4.393691
H	0.775684	-4.171496	0.382131
H	1.364754	-5.342346	1.559348
H	2.498669	-4.540257	0.472831
H	0.232057	-3.945491	3.472606
H	0.534823	-2.211276	3.568018
H	-0.354170	-2.869606	2.208339
H	4.072611	-1.948825	0.700778
H	6.188568	-0.514422	4.152684
H	6.154435	-1.957780	-0.566151
H	8.268652	-0.508036	2.881497
H	8.420582	-1.404153	-0.666899
H	9.894292	-2.508029	2.232918
H	10.031001	0.703227	-0.585858
H	12.159107	-1.914106	3.021422
H	12.321599	1.258587	0.155916
H	13.380784	-0.035534	1.976723
H	3.817848	-0.521262	3.997410

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	H25	1.019359
N1	H45	1.018021
N1	C4	1.533633
N1	C9	1.470248
N2	C15	1.421382
N2	C12	1.361840
N2	H39	1.004312
C3	H21	1.093404
C3	H22	1.093149
C3	C5	1.533673
C3	C4	1.519313
C4	C6	1.514065
C4	H23	1.091725
C5	C7	1.526374
C5	C8	1.527250
C5	H24	1.100361
C6	H27	1.091222
C6	H26	1.088675
C6	H28	1.089335
C7	H31	1.091232
C7	H29	1.089550
C7	H30	1.091927
C8	H32	1.092082
C8	H33	1.092306
C8	H34	1.089551
C9	C10	1.386092
C9	C11	1.384004
C10	C13	1.376130
C10	H35	1.083271
C11	C14	1.378397
C11	H36	1.084246
C12	C13	1.406303
C12	C14	1.404565
C13	H37	1.082630
C14	H38	1.080246
C15	C17	1.388216
C15	C16	1.389738
C16	H40	1.082968
C16	C18	1.385214
C17	C19	1.386446
C17	H41	1.083086
C18	H42	1.082201
C18	C20	1.387497
C19	H43	1.082073
C19	C20	1.386119
C20	H44	1.081900

Total SCF energy

	Value	Units
Total Energy	-805.17931261100603	Eh
Nuclear Repulsion	1482.78598382994142	Eh
Electronic Energy	-2287.96529644094744	Eh
One Electron Energy	-4017.36811892675269	Eh
Two Electron Energy	1729.40282248580525	Eh
Potential Energy	-1609.71821807541892	Eh
Kinetic Energy	804.53890546441278	Eh
Virial Ratio	2.00079599276336
DLPNO-CCSD(T) CCSD Energy	-808.64341105	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-808.80268599
T1 diagnostic	0.009504661

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-29.853046013	26.764168901	-3.088877112
y	-11.891013674	11.998793471	0.107779797
z	8.322033845	-6.988353276	1.333680569
μ [Debye]			8.556268280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-805.17931261	Eh
Final Single Point Energy	-808.80268599	Eh
Nuclear Repulsion	1482.78598383	Eh
DLPNO-CCSD(T) CCSD Energy	-808.64341105	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-808.80268599

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