/CCSD(T)/6PPD_N1 6PPD_N1_C059

Title:	/CCSD(T)/6PPD_N1 6PPD_N1_C059
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/504841
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_C059
N	3.599736	-1.446715	2.496910
N	8.859723	-1.551579	0.521611
C	3.123351	-3.862135	3.017572
C	3.202390	-2.451666	3.591190
C	1.807818	-4.247219	2.320361
C	4.149205	-2.327832	4.766619
C	0.657665	-4.374398	3.316723
C	1.417938	-3.324402	1.165467
C	4.975710	-1.473660	1.981799
C	5.949929	-0.706491	2.598057
C	5.287154	-2.239656	0.869294
C	7.592509	-1.511497	1.018802
C	7.244956	-0.721708	2.127273
C	6.579454	-2.261391	0.396127
C	9.989116	-0.879168	1.062299
C	10.431373	-1.171389	2.347038
C	10.673076	0.046278	0.285825
C	11.543162	-0.521731	2.857480
C	11.798643	0.676566	0.793890
C	12.230566	0.400722	2.081781
H	3.977652	-4.024696	2.355361
H	3.275929	-4.548847	3.851653
H	2.207807	-2.110855	3.887630
H	1.984326	-5.238014	1.893995
H	2.953357	-1.578453	1.719162
H	4.230732	-1.301511	5.128206
H	5.145188	-2.693943	4.519529
H	3.759964	-2.931113	5.584891
H	0.406305	-3.416000	3.778850
H	0.898809	-5.077259	4.114750
H	-0.244505	-4.732858	2.821386
H	1.101577	-2.334811	1.517590
H	2.219041	-3.209096	0.429846
H	0.560430	-3.726582	0.627266
H	5.707423	-0.077267	3.446661
H	4.527650	-2.818822	0.358768
H	7.992903	-0.106127	2.605405
H	6.816612	-2.862175	-0.472694
H	8.985151	-1.996530	-0.369968
H	9.911844	-1.917293	2.935700
H	10.321128	0.271986	-0.713302
H	11.885258	-0.751482	3.858153
H	12.333235	1.391883	0.182808
H	13.105315	0.898305	2.478939
H	3.415823	-0.513007	2.858821

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	1.469479
N1	C4	1.537940
N1	H45	1.018143
N1	H25	1.019830
N2	C12	1.361850
N2	H39	1.004304
N2	C15	1.421270
C3	H22	1.091121
C3	C5	1.537862
C3	H21	1.093060
C3	C4	1.524699
C4	C6	1.514406
C4	H23	1.092348
C5	H24	1.092986
C5	C8	1.528849
C5	C7	1.527011
C6	H26	1.091204
C6	H28	1.088589
C6	H27	1.089529
C7	H31	1.089845
C7	H30	1.090418
C7	H29	1.093284
C8	H33	1.093709
C8	H34	1.089371
C8	H32	1.096980
C9	C11	1.386151
C9	C10	1.384711
C10	C13	1.378029
C10	H35	1.083910
C11	C14	1.376372
C11	H36	1.083013
C12	C13	1.404730
C12	C14	1.405826
C13	H37	1.080266
C14	H38	1.082606
C15	C16	1.389798
C15	C17	1.388223
C16	H40	1.082962
C16	C18	1.385165
C17	C19	1.386468
C17	H41	1.083082
C18	C20	1.387499
C18	H42	1.082202
C19	H43	1.082076
C19	C20	1.386113
C20	H44	1.081901

Total SCF energy

	Value	Units
Total Energy	-805.17502124087696	Eh
Nuclear Repulsion	1481.93323233387127	Eh
Electronic Energy	-2287.10825357474823	Eh
One Electron Energy	-4015.63824602342902	Eh
Two Electron Energy	1728.52999244868079	Eh
Potential Energy	-1609.71134691877410	Eh
Kinetic Energy	804.53632567789714	Eh
Virial Ratio	2.00079386789955
DLPNO-CCSD(T) CCSD Energy	-808.64013426	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-808.79955493
T1 diagnostic	0.009506474

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-30.855087028	27.565696106	-3.289390922
y	-11.094701252	10.920381133	-0.174320119
z	8.559895459	-8.002529670	0.557365789
μ [Debye]			8.491711846

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-805.17502124	Eh
Final Single Point Energy	-808.79955493	Eh
Nuclear Repulsion	1481.93323233	Eh
DLPNO-CCSD(T) CCSD Energy	-808.64013426	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-808.79955493

Report data

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