/CCSD(T)/6PPD_N2 6PPD_N2_C037

Title:	/CCSD(T)/6PPD_N2 6PPD_N2_C037
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/504855
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_C037
N	5.187329	-0.230611	3.933914
N	9.539238	-2.611995	1.311463
C	3.089303	-0.429381	2.574230
C	4.071649	0.484861	3.324161
C	2.113873	-1.281247	3.393839
C	3.404420	1.338647	4.392263
C	1.174380	-2.017242	2.440363
C	2.802736	-2.278736	4.324225
C	6.214237	-0.811263	3.276288
C	6.410950	-0.653107	1.888520
C	7.144955	-1.595171	3.987930
C	8.384418	-1.989267	1.991500
C	7.486807	-1.236889	1.256782
C	8.218613	-2.175131	3.353230
C	9.222976	-3.561376	0.218428
C	9.816415	-3.370054	-1.012180
C	8.355200	-4.605528	0.474989
C	9.529370	-4.267379	-2.031311
C	8.083197	-5.495889	-0.549468
C	8.667683	-5.326621	-1.798147
H	2.503078	0.214475	1.912050
H	3.658993	-1.095334	1.916668
H	4.502776	1.168538	2.586421
H	1.501652	-0.611655	4.006074
H	4.105920	2.064887	4.801626
H	3.025357	0.727435	5.213719
H	2.559197	1.880389	3.969786
H	1.729912	-2.718236	1.811684
H	0.648525	-1.324298	1.781991
H	0.425667	-2.588149	2.990301
H	3.530625	-2.885351	3.778459
H	3.323334	-1.793198	5.150341
H	2.071251	-2.956518	4.765687
H	5.716439	-0.070335	1.302471
H	7.014297	-1.740123	5.052663
H	7.611754	-1.111018	0.187666
H	8.920202	-2.770439	3.928099
H	10.095483	-3.093380	2.017976
H	10.491526	-2.539881	-1.187598
H	7.888986	-4.714380	1.446102
H	9.981142	-4.133613	-3.004657
H	7.408749	-6.322600	-0.372625
H	8.446166	-6.024655	-2.594201
H	5.105175	-0.439394	4.912552
H	10.146785	-1.885612	0.932528

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	1.350618
N1	H44	1.004028
N1	C4	1.458918
N2	H45	1.019969
N2	C12	1.477785
N2	H38	1.019951
N2	C15	1.481915
C3	C4	1.537283
C3	H21	1.093934
C3	C5	1.532612
C3	H22	1.095640
C4	H23	1.094324
C4	C6	1.521508
C5	C8	1.528115
C5	H24	1.094532
C5	C7	1.527564
C6	H25	1.089543
C6	H27	1.089208
C6	H26	1.091814
C7	H28	1.093273
C7	H29	1.090939
C7	H30	1.090384
C8	H32	1.090521
C8	H31	1.093465
C8	H33	1.090572
C9	C10	1.410535
C9	C11	1.409674
C10	C13	1.377448
C10	H34	1.079547
C11	C14	1.375478
C11	H35	1.082469
C12	C14	1.384321
C12	C13	1.382602
C13	H36	1.083727
C14	H37	1.084939
C15	C17	1.381706
C15	C16	1.379554
C16	C18	1.387881
C16	H39	1.084312
C17	C19	1.384283
C17	H40	1.082712
C18	H41	1.081385
C18	C20	1.385231
C19	H42	1.081483
C19	C20	1.389055
C20	H43	1.081676

Total SCF energy

	Value	Units
Total Energy	-805.16710545579599	Eh
Nuclear Repulsion	1490.30140589216990	Eh
Electronic Energy	-2295.46851134796589	Eh
One Electron Energy	-4032.65301142123099	Eh
Two Electron Energy	1737.18450007326510	Eh
Potential Energy	-1609.69127589056302	Eh
Kinetic Energy	804.52417043476703	Eh
Virial Ratio	2.00079914941608
DLPNO-CCSD(T) CCSD Energy	-808.63130925	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-808.79035638
T1 diagnostic	0.009633370

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-24.743885859	27.995042770	3.251156911
y	6.469973264	-7.213977687	-0.744004423
z	9.401944666	-10.244808131	-0.842863465
μ [Debye]			8.743926492

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-805.16710546	Eh
Final Single Point Energy	-808.79035638	Eh
Nuclear Repulsion	1490.30140589	Eh
DLPNO-CCSD(T) CCSD Energy	-808.63130925	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-808.79035638

Report data

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