/CCSD(T)/6PPD_N2 6PPD_N2_C000

Title:	/CCSD(T)/6PPD_N2 6PPD_N2_C000
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/504771
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_C000
N	4.729287	-1.097294	3.329227
N	7.870813	-3.895731	-0.382208
C	2.798333	0.140849	4.141213
C	3.891878	0.068383	3.079134
C	1.861567	-1.067444	4.235028
C	4.714858	1.352946	3.035019
C	0.835175	-0.835778	5.340608
C	1.171295	-1.370138	2.907810
C	5.491250	-1.740366	2.418699
C	5.520902	-1.372179	1.061155
C	6.287094	-2.835967	2.823511
C	7.048973	-3.147799	0.591230
C	6.292201	-2.078363	0.158990
C	7.057083	-3.530142	1.925038
C	9.329434	-3.926538	-0.121740
C	9.997380	-2.731094	0.061743
C	9.965463	-5.150121	-0.081901
C	11.362787	-2.773175	0.285857
C	11.333576	-5.176807	0.149710
C	12.027911	-3.991791	0.330409
H	3.270189	0.311595	5.116207
H	2.203108	1.035954	3.938845
H	3.410952	-0.078646	2.108571
H	2.454610	-1.946812	4.510580
H	5.519957	1.287970	2.301945
H	5.163933	1.552506	4.009269
H	4.085040	2.202513	2.770467
H	0.195124	0.017402	5.103363
H	1.316768	-0.633059	6.298716
H	0.191435	-1.706556	5.468128
H	0.458529	-2.187343	3.021950
H	0.618223	-0.498440	2.548305
H	1.879400	-1.664816	2.131163
H	4.942103	-0.531925	0.708490
H	6.286727	-3.133849	3.864397
H	6.294318	-1.777373	-0.883512
H	7.667556	-4.358666	2.264219
H	7.706611	-3.492362	-1.304518
H	9.464154	-1.788921	0.046419
H	9.416314	-6.073924	-0.226108
H	11.908266	-1.850621	0.430541
H	11.851124	-6.125514	0.188383
H	13.094250	-4.015599	0.510343
H	4.803905	-1.401709	4.283774
H	7.540888	-4.859082	-0.441670

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	1.350256
N1	H44	1.004687
N1	C4	1.456916
N2	H38	1.019963
N2	C15	1.482015
N2	H45	1.020015
N2	C12	1.477296
C3	H22	1.093827
C3	H21	1.096547
C3	C4	1.526140
C3	C5	1.531765
C4	C6	1.526219
C4	H23	1.093115
C5	H24	1.095864
C5	C7	1.526256
C5	C8	1.526305
C6	H25	1.090781
C6	H27	1.090148
C6	H26	1.091172
C7	H29	1.091328
C7	H30	1.090375
C7	H28	1.092642
C8	H33	1.091526
C8	H31	1.090361
C8	H32	1.093156
C9	C11	1.413358
C9	C10	1.406900
C10	C13	1.381123
C10	H34	1.079540
C11	H35	1.082671
C11	C14	1.371866
C12	C13	1.379576
C12	C14	1.387550
C13	H36	1.085085
C14	H37	1.083593
C15	C17	1.379592
C15	C16	1.381631
C16	H39	1.082707
C16	C18	1.384317
C17	C19	1.387836
C17	H40	1.084330
C18	H41	1.081474
C18	C20	1.389028
C19	H42	1.081386
C19	C20	1.385286
C20	H43	1.081676

Total SCF energy

	Value	Units
Total Energy	-805.17186969352133	Eh
Nuclear Repulsion	1464.35704596057303	Eh
Electronic Energy	-2269.52891565409436	Eh
One Electron Energy	-3980.85752393376697	Eh
Two Electron Energy	1711.32860827967261	Eh
Potential Energy	-1609.69693905939903	Eh
Kinetic Energy	804.52506936587770	Eh
Virial Ratio	2.00080395298080
DLPNO-CCSD(T) CCSD Energy	-808.63403683	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-808.7929922
T1 diagnostic	0.009633142

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-25.655651158	27.982631707	2.326980549
y	12.607212777	-14.369071662	-1.761858885
z	12.562493078	-14.640322880	-2.077829801
μ [Debye]			9.106720548

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-805.17186969	Eh
Final Single Point Energy	-808.7929922	Eh
Nuclear Repulsion	1464.35704596	Eh
DLPNO-CCSD(T) CCSD Energy	-808.63403683	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-808.7929922

Report data

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