/CCSD(T)/6PPD_N1 6PPD_N1_C002

Title:	/CCSD(T)/6PPD_N1 6PPD_N1_C002
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/504823
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_C002
N	4.373906	-3.173303	2.650377
N	8.663495	-0.291747	0.462510
C	2.133385	-3.241212	3.697711
C	3.331701	-2.351209	3.396862
C	1.448580	-3.910770	2.498533
C	3.960028	-1.749902	4.636275
C	0.256732	-4.729012	2.989345
C	1.015394	-2.904074	1.434895
C	5.507572	-2.435399	2.080533
C	6.739836	-2.475177	2.705194
C	5.319813	-1.690353	0.927478
C	7.642665	-1.007333	1.010993
C	7.801630	-1.767640	2.180589
C	6.375995	-0.985743	0.398071
C	10.004051	-0.255945	0.934057
C	10.770228	-1.415196	0.960036
C	10.557923	0.952225	1.334841
C	12.080687	-1.364980	1.406053
C	11.877156	1.000259	1.758790
C	12.637597	-0.157776	1.803205
H	2.428853	-4.004155	4.426744
H	1.401738	-2.611086	4.209989
H	3.060106	-1.562184	2.695453
H	2.143933	-4.626908	2.035212
H	4.729398	-3.886385	3.286736
H	3.219320	-1.136056	5.145672
H	4.811055	-1.115047	4.395066
H	4.281507	-2.525159	5.335881
H	-0.214465	-5.263788	2.165331
H	-0.496498	-4.078185	3.438135
H	0.554796	-5.463276	3.738765
H	0.479014	-3.404471	0.629503
H	0.346148	-2.154498	1.862713
H	1.853126	-2.372221	0.976303
H	6.885173	-3.052292	3.611914
H	4.356075	-1.661038	0.431279
H	8.759266	-1.795068	2.679604
H	6.232262	-0.413054	-0.509349
H	8.427489	0.348333	-0.274425
H	10.341646	-2.348630	0.616759
H	9.954154	1.851183	1.314816
H	12.674983	-2.269194	1.424838
H	12.307679	1.945265	2.062982
H	13.664980	-0.119464	2.140190
H	3.892312	-3.681974	1.909065

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	C4	1.522915
N1	H45	1.019913
N1	H25	1.019712
N1	C9	1.467795
N2	C15	1.421523
N2	H39	1.004228
N2	C12	1.361980
C3	H21	1.095843
C3	C5	1.534697
C3	C4	1.522687
C3	H22	1.093067
C4	C6	1.514104
C4	H23	1.090091
C5	C7	1.526734
C5	H24	1.100471
C5	C8	1.527224
C6	H27	1.088793
C6	H28	1.092621
C6	H26	1.088550
C7	H30	1.091945
C7	H31	1.090695
C7	H29	1.089500
C8	H34	1.093146
C8	H33	1.092146
C8	H32	1.089384
C9	C10	1.382121
C9	C11	1.385598
C10	H35	1.084586
C10	C13	1.379574
C11	C14	1.375597
C11	H36	1.084373
C12	C14	1.407335
C12	C13	1.404027
C13	H37	1.080201
C14	H38	1.082609
C15	C17	1.388192
C15	C16	1.389808
C16	H40	1.082968
C16	C18	1.385192
C17	C19	1.386512
C17	H41	1.083081
C18	H42	1.082194
C18	C20	1.387523
C19	C20	1.386105
C19	H43	1.082090
C20	H44	1.081916

Total SCF energy

	Value	Units
Total Energy	-805.18285449979885	Eh
Nuclear Repulsion	1459.16821582228749	Eh
Electronic Energy	-2264.35107032208634	Eh
One Electron Energy	-3970.13257197165058	Eh
Two Electron Energy	1705.78150164956423	Eh
Potential Energy	-1609.72012049157524	Eh
Kinetic Energy	804.53726599177639	Eh
Virial Ratio	2.00080243456122
DLPNO-CCSD(T) CCSD Energy	-808.64485383	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-808.80395869
T1 diagnostic	0.009473252

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-33.578877135	30.753925594	-2.824951541
y	-11.006235075	9.757555700	-1.248679375
z	9.207356506	-8.368190635	0.839165870
μ [Debye]			8.135243096

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-805.1828545	Eh
Final Single Point Energy	-808.80395869	Eh
Nuclear Repulsion	1459.16821582	Eh
DLPNO-CCSD(T) CCSD Energy	-808.64485383	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-808.80395869

Report data

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