/CCSD(T)/6PPD_N1 6PPD_N1_C007

Title:	/CCSD(T)/6PPD_N1 6PPD_N1_C007
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/504827
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_C007
N	4.294557	-3.779037	2.387515
N	9.563486	-1.887155	1.987943
C	1.992371	-3.587941	3.298272
C	3.449196	-3.181540	3.507234
C	1.179290	-2.793282	2.262860
C	4.014817	-3.633138	4.838153
C	0.992427	-1.337042	2.681605
C	1.719693	-2.881563	0.834857
C	5.672247	-3.286880	2.272811
C	5.899062	-2.022516	1.757679
C	6.726542	-4.083383	2.684619
C	8.276159	-2.324716	2.077078
C	7.187006	-1.542299	1.656815
C	8.015145	-3.607275	2.589572
C	9.979365	-0.610388	1.522504
C	10.806171	-0.521504	0.410822
C	9.593195	0.542523	2.195730
C	11.247062	0.718649	-0.024802
C	10.018432	1.780420	1.742249
C	10.848000	1.871165	0.633802
H	1.953251	-4.659171	3.065299
H	1.496430	-3.487168	4.265041
H	3.574765	-2.104374	3.394483
H	0.192267	-3.262775	2.257393
H	4.314230	-4.790023	2.516002
H	3.475350	-3.134460	5.640973
H	5.069639	-3.381620	4.939128
H	3.890438	-4.710111	4.975992
H	0.317167	-0.824293	1.996995
H	1.934879	-0.783207	2.672050
H	0.568520	-1.260260	3.683427
H	1.003626	-2.462510	0.128910
H	2.634962	-2.291965	0.700374
H	1.900649	-3.913645	0.519329
H	5.075524	-1.403126	1.419736
H	6.552908	-5.076443	3.084241
H	7.359567	-0.562095	1.236793
H	8.838219	-4.230628	2.915006
H	10.286319	-2.567752	2.139222
H	11.100736	-1.423547	-0.111306
H	8.974080	0.464077	3.080807
H	11.897564	0.782818	-0.887140
H	9.716470	2.676345	2.268863
H	11.188012	2.838566	0.288769
H	3.802631	-3.619369	1.507817

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	1.524929
N1	H45	1.020467
N1	H25	1.019308
N1	C9	1.467449
N2	C15	1.421170
N2	H39	1.004283
N2	C12	1.362577
C3	C4	1.526816
C3	H21	1.096969
C3	H22	1.091217
C3	C5	1.537746
C4	H23	1.090306
C4	C6	1.514996
C5	C8	1.529386
C5	C7	1.526729
C5	H24	1.093009
C6	H28	1.092859
C6	H27	1.089085
C6	H26	1.088221
C7	H30	1.093179
C7	H31	1.090523
C7	H29	1.089761
C8	H33	1.097009
C8	H32	1.089366
C8	H34	1.094302
C9	C11	1.384031
C9	C10	1.383988
C10	H35	1.084465
C10	C13	1.378253
C11	C14	1.377030
C11	H36	1.084442
C12	C13	1.405365
C12	C14	1.405609
C13	H37	1.080276
C14	H38	1.082556
C15	C17	1.389807
C15	C16	1.388289
C16	C18	1.386410
C16	H40	1.083083
C17	H41	1.082967
C17	C19	1.385229
C18	H42	1.082080
C18	C20	1.386111
C19	H43	1.082213
C19	C20	1.387470
C20	H44	1.081906

Total SCF energy

	Value	Units
Total Energy	-805.17950976656607	Eh
Nuclear Repulsion	1474.61638892566702	Eh
Electronic Energy	-2279.79589869223310	Eh
One Electron Energy	-4000.96884589750243	Eh
Two Electron Energy	1721.17294720526934	Eh
Potential Energy	-1609.71688712751256	Eh
Kinetic Energy	804.53737736094638	Eh
Virial Ratio	2.00079813868652
DLPNO-CCSD(T) CCSD Energy	-808.64296135	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-808.80216868
T1 diagnostic	0.009471278

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-31.774698291	29.066550245	-2.708148046
y	-6.439413853	4.243979964	-2.195433890
z	5.105099058	-4.498617834	0.606481224
μ [Debye]			8.994451411

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-805.17950977	Eh
Final Single Point Energy	-808.80216868	Eh
Nuclear Repulsion	1474.61638893	Eh
DLPNO-CCSD(T) CCSD Energy	-808.64296135	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-808.80216868

Report data

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