/CCSD(T)/6PPD_N1 6PPD_N1_C005

Title:	/CCSD(T)/6PPD_N1 6PPD_N1_C005
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/504826
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_C005
N	4.315484	-3.157559	2.349238
N	8.576356	0.226605	0.972304
C	2.209955	-3.594094	3.590779
C	3.455601	-2.713359	3.527518
C	1.041187	-3.205589	2.675957
C	4.295589	-2.761334	4.787435
C	1.397637	-3.169123	1.189483
C	-0.127526	-4.156746	2.917290
C	5.437603	-2.284198	1.985683
C	5.183999	-1.077988	1.351926
C	6.731292	-2.665281	2.288178
C	7.562480	-0.617352	1.311938
C	6.234694	-0.255439	1.017751
C	7.788666	-1.842484	1.958834
C	9.963912	-0.019545	1.157232
C	10.713300	0.840040	1.948834
C	10.577708	-1.091673	0.520435
C	12.074981	0.627894	2.101156
C	11.934073	-1.311761	0.694805
C	12.685800	-0.451598	1.482402
H	2.494821	-4.639553	3.410728
H	1.855225	-3.569821	4.622256
H	3.185214	-1.681897	3.294050
H	0.724939	-2.198163	2.966564
H	4.678867	-4.085619	2.562667
H	3.715847	-2.359365	5.616033
H	5.203681	-2.167330	4.695671
H	4.566585	-3.788902	5.042216
H	0.508134	-2.987198	0.587391
H	1.811407	-4.125398	0.850180
H	2.090991	-2.360483	0.934706
H	-0.415427	-4.176071	3.968854
H	-1.000653	-3.856130	2.338835
H	0.130991	-5.176606	2.622319
H	4.171956	-0.774915	1.108846
H	6.930003	-3.605525	2.791144
H	6.036897	0.681727	0.513097
H	8.795795	-2.142432	2.208905
H	8.319091	1.147781	0.666179
H	10.228151	1.671913	2.444502
H	9.993297	-1.739799	-0.120800
H	12.657130	1.304638	2.712737
H	12.409252	-2.147363	0.197704
H	13.747277	-0.619273	1.607571
H	3.700165	-3.277270	1.543988

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	1.524813
N1	H45	1.020478
N1	H25	1.019262
N1	C9	1.467679
N2	C12	1.362189
N2	H39	1.004223
N2	C15	1.421302
C3	C5	1.534228
C3	H21	1.098431
C3	H22	1.091040
C3	C4	1.526869
C4	H23	1.091572
C4	C6	1.515016
C5	H24	1.095159
C5	C7	1.529049
C5	C8	1.526051
C6	H26	1.088235
C6	H28	1.092817
C6	H27	1.088987
C7	H31	1.095240
C7	H29	1.089416
C7	H30	1.095807
C8	H32	1.090434
C8	H33	1.089647
C8	H34	1.092682
C9	C10	1.385967
C9	C11	1.382157
C10	C13	1.375580
C10	H35	1.084054
C11	C14	1.379675
C11	H36	1.084675
C12	C13	1.407318
C12	C14	1.403775
C13	H37	1.082626
C14	H38	1.080191
C15	C16	1.388201
C15	C17	1.389861
C16	C18	1.386500
C16	H40	1.083083
C17	C19	1.385124
C17	H41	1.082952
C18	C20	1.386095
C18	H42	1.082087
C19	H43	1.082190
C19	C20	1.387546
C20	H44	1.081904

Total SCF energy

	Value	Units
Total Energy	-805.18096114613331	Eh
Nuclear Repulsion	1459.22731723331003	Eh
Electronic Energy	-2264.40827837944335	Eh
One Electron Energy	-3970.26361236569437	Eh
Two Electron Energy	1705.85533398625103	Eh
Potential Energy	-1609.71604246894503	Eh
Kinetic Energy	804.53508132281183	Eh
Virial Ratio	2.00080279883167
DLPNO-CCSD(T) CCSD Energy	-808.64365102	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-808.80273604
T1 diagnostic	0.009465851

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-32.709312128	29.822583533	-2.886728594
y	-13.511752132	12.184250623	-1.327501509
z	8.104808485	-7.409691059	0.695117426
μ [Debye]			8.267156662

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-805.18096115	Eh
Final Single Point Energy	-808.80273604	Eh
Nuclear Repulsion	1459.22731723	Eh
DLPNO-CCSD(T) CCSD Energy	-808.64365102	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-808.80273604

Report data

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