/CCSD(T)/6PPD_N2 6PPD_N2_C009

Title:	/CCSD(T)/6PPD_N2 6PPD_N2_C009
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/504845
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_C009
N	4.709885	-0.894093	3.151879
N	7.900240	-4.100488	-0.164924
C	2.694646	0.327101	3.805002
C	3.782944	0.154831	2.743691
C	1.528489	-0.666235	3.764416
C	4.523799	1.464292	2.482815
C	1.948175	-2.123659	3.943933
C	0.490858	-0.278596	4.814804
C	5.475310	-1.643009	2.331352
C	6.291183	-2.661176	2.875740
C	5.494192	-1.460188	0.936362
C	7.061372	-3.248628	0.702594
C	7.075578	-3.452026	2.075294
C	6.281511	-2.262938	0.134131
C	9.359180	-4.067551	0.095279
C	10.024165	-5.264517	0.264046
C	9.998640	-2.843966	0.147834
C	11.392537	-5.234236	0.493013
C	11.364812	-2.829856	0.371470
C	12.058688	-4.020647	0.544064
H	3.161963	0.313521	4.798597
H	2.284039	1.332759	3.692852
H	3.298093	-0.175318	1.818177
H	1.059537	-0.572206	2.778126
H	5.354750	1.324234	1.790305
H	4.929480	1.861282	3.414797
H	3.850075	2.209140	2.059143
H	1.071395	-2.772090	3.954651
H	2.468305	-2.266723	4.895991
H	2.603365	-2.470874	3.144524
H	0.148093	0.748351	4.680262
H	-0.381341	-0.930960	4.764363
H	0.907817	-0.361497	5.821745
H	6.295281	-2.818965	3.946799
H	4.896843	-0.687462	0.476529
H	7.701619	-4.216954	2.519310
H	6.277135	-2.103500	-0.939175
H	7.729335	-3.824813	-1.131951
H	9.497059	-6.211137	0.220896
H	9.443192	-1.921703	0.033547
H	11.932427	-6.160956	0.631230
H	11.888242	-1.884523	0.415767
H	13.125320	-3.999972	0.722653
H	4.742162	-1.109958	4.131939
H	7.590350	-5.069919	-0.097079

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	1.349079
N1	H44	1.004070
N1	C4	1.458108
N2	C15	1.482328
N2	H38	1.019974
N2	H45	1.020015
N2	C12	1.477143
C3	H21	1.098090
C3	H22	1.092027
C3	C4	1.529853
C3	C5	1.532412
C4	H23	1.095744
C4	C6	1.526961
C5	C8	1.526518
C5	C7	1.527235
C5	H24	1.096141
C6	H26	1.091223
C6	H27	1.090046
C6	H25	1.090718
C7	H28	1.090560
C7	H29	1.094265
C7	H30	1.090361
C8	H31	1.090967
C8	H33	1.093004
C8	H32	1.090346
C9	C11	1.407046
C9	C10	1.413744
C10	C13	1.371653
C10	H34	1.082627
C11	C14	1.381251
C11	H35	1.079527
C12	C13	1.387760
C12	C14	1.379463
C13	H36	1.083602
C14	H37	1.085092
C15	C16	1.379643
C15	C17	1.381605
C16	C18	1.387726
C16	H39	1.084339
C17	H40	1.082660
C17	C19	1.384427
C18	H41	1.081386
C18	C20	1.385338
C19	H42	1.081478
C19	C20	1.388969
C20	H43	1.081677

Total SCF energy

	Value	Units
Total Energy	-805.16941615837300	Eh
Nuclear Repulsion	1466.01359956243027	Eh
Electronic Energy	-2271.18301572080327	Eh
One Electron Energy	-3984.15895770553288	Eh
Two Electron Energy	1712.97594198472962	Eh
Potential Energy	-1609.69177496386146	Eh
Kinetic Energy	804.52235880548847	Eh
Virial Ratio	2.00080427516501
DLPNO-CCSD(T) CCSD Energy	-808.6320846	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-808.79111084
T1 diagnostic	0.009645757

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-25.408791479	27.676719734	2.267928255
y	12.507025575	-14.417127342	-1.910101768
z	12.130445132	-14.059724860	-1.929279728
μ [Debye]			8.991682763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-805.16941616	Eh
Final Single Point Energy	-808.79111084	Eh
Nuclear Repulsion	1466.01359956	Eh
DLPNO-CCSD(T) CCSD Energy	-808.6320846	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-808.79111084

Report data

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