/CCSD(T)/6PPD_N1 6PPD_N1_C004

Title:	/CCSD(T)/6PPD_N1 6PPD_N1_C004
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/504825
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_C004
N	4.311472	-3.536948	2.336472
N	9.647272	-1.942650	1.634252
C	2.128451	-3.363922	3.506966
C	3.618733	-3.045523	3.602873
C	1.257701	-2.371256	2.725781
C	4.295721	-3.674855	4.803248
C	1.691941	-2.168473	1.273849
C	-0.199192	-2.821600	2.785060
C	5.704948	-3.119094	2.142253
C	5.977859	-1.813309	1.773848
C	6.729934	-4.029146	2.334830
C	8.344697	-2.305668	1.800859
C	7.283358	-1.406281	1.601752
C	8.036213	-3.627078	2.167706
C	10.115165	-0.642366	1.302610
C	9.879336	0.428162	2.157030
C	10.843761	-0.452627	0.136274
C	10.354915	1.687672	1.831170
C	11.336864	0.805727	-0.173142
C	11.086727	1.878699	0.667915
H	1.998759	-4.376088	3.100408
H	1.748072	-3.417189	4.528169
H	3.782266	-1.966261	3.600986
H	1.335468	-1.404256	3.233934
H	4.270343	-4.555373	2.335328
H	5.366127	-3.475294	4.819534
H	4.134520	-4.755485	4.825937
H	3.864787	-3.259218	5.711974
H	0.979352	-1.535140	0.746662
H	1.727258	-3.117350	0.726872
H	2.656734	-1.658253	1.182418
H	-0.334491	-3.776144	2.270744
H	-0.536774	-2.945952	3.814439
H	-0.852420	-2.092474	2.306516
H	5.176517	-1.102285	1.606751
H	6.519769	-5.054445	2.618872
H	7.489437	-0.390847	1.296166
H	8.836299	-4.339889	2.321652
H	10.327150	-2.681699	1.622448
H	9.337672	0.266910	3.080835
H	11.021339	-1.290333	-0.526888
H	10.169827	2.519271	2.498522
H	11.910794	0.947628	-1.079434
H	11.466919	2.861226	0.421745
H	3.750824	-3.234162	1.539329

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	1.524847
N1	H45	1.020511
N1	H25	1.019256
N1	C9	1.467685
N2	C15	1.421143
N2	C12	1.362440
N2	H39	1.004274
C3	C4	1.526930
C3	H21	1.098449
C3	H22	1.091046
C3	C5	1.534223
C4	H23	1.091583
C4	C6	1.515015
C5	H24	1.095151
C5	C8	1.526061
C5	C7	1.528984
C6	H26	1.088971
C6	H28	1.088228
C6	H27	1.092823
C7	H31	1.095221
C7	H29	1.089413
C7	H30	1.095810
C8	H33	1.090434
C8	H34	1.089649
C8	H32	1.092694
C9	C11	1.384152
C9	C10	1.383935
C10	C13	1.378266
C10	H35	1.084263
C11	C14	1.376936
C11	H36	1.084476
C12	C14	1.405654
C12	C13	1.405340
C13	H37	1.080258
C14	H38	1.082560
C15	C16	1.389849
C15	C17	1.388234
C16	H40	1.082967
C16	C18	1.385181
C17	C19	1.386486
C17	H41	1.083083
C18	H42	1.082208
C18	C20	1.387517
C19	H43	1.082080
C19	C20	1.386079
C20	H44	1.081899

Total SCF energy

	Value	Units
Total Energy	-805.18091016024550	Eh
Nuclear Repulsion	1463.61897387052090	Eh
Electronic Energy	-2268.79988403076641	Eh
One Electron Energy	-3979.03029817296510	Eh
Two Electron Energy	1710.23041414219870	Eh
Potential Energy	-1609.71592108449522	Eh
Kinetic Energy	804.53501092424960	Eh
Virial Ratio	2.00080282303098
DLPNO-CCSD(T) CCSD Energy	-808.64328721	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-808.80245274
T1 diagnostic	0.009472016

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-33.634414443	30.982047132	-2.652367311
y	-7.696673466	5.742230825	-1.954442641
z	6.890939046	-6.254806758	0.636132287
μ [Debye]			8.529072283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-805.18091016	Eh
Final Single Point Energy	-808.80245274	Eh
Nuclear Repulsion	1463.61897387	Eh
DLPNO-CCSD(T) CCSD Energy	-808.64328721	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-808.80245274

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