/CCSD(T)/6PPD_N2 6PPD_N2_C002

Title:	/CCSD(T)/6PPD_N2 6PPD_N2_C002
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/504772
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_C002
N	4.909158	-0.741883	3.568035
N	9.362793	-2.144893	0.457826
C	2.606180	-0.102740	4.024459
C	3.873650	0.229804	3.242054
C	2.007306	-1.492675	3.788794
C	4.337777	1.658666	3.510666
C	0.751925	-1.661257	4.640317
C	1.702910	-1.750440	2.315544
C	5.980192	-1.049455	2.805312
C	6.191026	-0.485083	1.533952
C	6.927869	-1.985434	3.277966
C	8.189780	-1.767779	1.272726
C	7.288041	-0.848549	0.777688
C	8.015946	-2.343641	2.523114
C	9.481167	-3.579608	0.105507
C	8.408913	-4.206170	-0.499967
C	10.663524	-4.231683	0.388492
C	8.539684	-5.541564	-0.840614
C	10.777655	-5.571896	0.046614
C	9.719513	-6.221782	-0.567408
H	2.812141	0.027722	5.093516
H	1.857219	0.653480	3.772235
H	3.650954	0.122868	2.177150
H	2.734425	-2.244688	4.115427
H	3.581198	2.374171	3.188057
H	5.264428	1.885506	2.981917
H	4.515387	1.808558	4.576771
H	-0.020595	-0.950368	4.337510
H	0.959993	-1.494365	5.698523
H	0.337542	-2.664398	4.535604
H	2.606247	-1.762620	1.702852
H	1.211773	-2.715446	2.186900
H	1.033506	-0.984252	1.915753
H	5.500027	0.242589	1.135947
H	6.787175	-2.433782	4.253346
H	7.428194	-0.398870	-0.199838
H	8.718370	-3.076468	2.902281
H	10.218753	-1.866464	0.937673
H	7.486616	-3.671074	-0.687799
H	11.488749	-3.716570	0.867473
H	7.714907	-6.053629	-1.317182
H	11.694628	-6.102769	0.262775
H	9.811391	-7.266270	-0.833166
H	4.865362	-1.157199	4.481818
H	9.337345	-1.593424	-0.399821

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	C9	1.350356
N1	C4	1.456954
N1	H44	1.004691
N2	C12	1.477239
N2	H45	1.019963
N2	H38	1.020021
N2	C15	1.482076
C3	H21	1.096505
C3	H22	1.093814
C3	C4	1.526179
C3	C5	1.531701
C4	C6	1.526176
C4	H23	1.093183
C5	H24	1.095863
C5	C8	1.526291
C5	C7	1.526268
C6	H27	1.091143
C6	H26	1.090740
C6	H25	1.090154
C7	H29	1.091304
C7	H28	1.092631
C7	H30	1.090399
C8	H31	1.091585
C8	H33	1.093151
C8	H32	1.090413
C9	C11	1.413347
C9	C10	1.406884
C10	C13	1.381117
C10	H34	1.079534
C11	C14	1.371869
C11	H35	1.082671
C12	C14	1.387554
C12	C13	1.379558
C13	H36	1.085086
C14	H37	1.083606
C15	C16	1.381632
C15	C17	1.379583
C16	C18	1.384348
C16	H39	1.082700
C17	C19	1.387832
C17	H40	1.084325
C18	C20	1.389005
C18	H41	1.081473
C19	H42	1.081384
C19	C20	1.385294
C20	H43	1.081677

Total SCF energy

	Value	Units
Total Energy	-805.17185451921841	Eh
Nuclear Repulsion	1469.07084626412143	Eh
Electronic Energy	-2274.24270078333984	Eh
One Electron Energy	-3990.26675672505780	Eh
Two Electron Energy	1716.02405594171796	Eh
Potential Energy	-1609.69708794084954	Eh
Kinetic Energy	804.52523342163101	Eh
Virial Ratio	2.00080373003944
DLPNO-CCSD(T) CCSD Energy	-808.6339215	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-808.79289672
T1 diagnostic	0.009635499

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-26.217303718	29.536832644	3.319528926
y	9.748309838	-10.256301681	-0.507991842
z	10.327806929	-11.769859449	-1.442052521
μ [Debye]			9.289513110

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-805.17185452	Eh
Final Single Point Energy	-808.79289672	Eh
Nuclear Repulsion	1469.07084626	Eh
DLPNO-CCSD(T) CCSD Energy	-808.6339215	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-808.79289672

Report data

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