/CCSD(T)/6PPD_N1 6PPD_N1_C000

Title:	/CCSD(T)/6PPD_N1 6PPD_N1_C000
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/504821
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_C000
N	4.341583	-3.231869	2.269518
N	8.549449	0.211307	0.880468
C	2.275595	-3.701829	3.547021
C	3.506675	-2.809015	3.470904
C	1.361946	-3.728839	2.314209
C	4.362457	-2.857375	4.718987
C	0.172704	-4.646782	2.586260
C	0.890021	-2.335211	1.904945
C	5.452587	-2.347830	1.897819
C	5.180936	-1.158501	1.240861
C	6.750497	-2.700768	2.215935
C	7.548255	-0.644082	1.229404
C	6.217193	-0.315804	0.911732
C	7.793832	-1.860930	1.885194
C	9.931929	0.032413	1.158260
C	10.382472	-0.020309	2.471916
C	10.837231	-0.053189	0.109364
C	11.733895	-0.179297	2.731071
C	12.191175	-0.189414	0.375102
C	12.640889	-0.261140	1.684272
H	2.588562	-4.722030	3.796239
H	1.694007	-3.353720	4.404554
H	3.223855	-1.779373	3.251470
H	1.906216	-4.173017	1.467112
H	4.708292	-4.165743	2.452067
H	5.234099	-2.209624	4.640846
H	4.694153	-3.875744	4.935072
H	3.769912	-2.519043	5.567133
H	-0.437856	-4.252282	3.401072
H	0.495444	-5.650666	2.864937
H	-0.463078	-4.731776	1.705606
H	0.368926	-1.846179	2.730819
H	1.705580	-1.676231	1.595876
H	0.196795	-2.395913	1.066798
H	4.165051	-0.882557	0.980721
H	6.964587	-3.637715	2.718569
H	6.004839	0.613311	0.398205
H	8.807202	-2.150622	2.121876
H	8.308354	0.967180	0.264752
H	9.674385	0.078406	3.285353
H	10.479163	-0.014750	-0.912098
H	12.081729	-0.219929	3.755042
H	12.894401	-0.248214	-0.445205
H	13.697123	-0.373963	1.889607
H	3.709364	-3.334979	1.475857

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	H45	1.019917
N1	C4	1.522894
N1	H25	1.019765
N1	C9	1.467656
N2	C15	1.421416
N2	H39	1.004279
N2	C12	1.362291
C3	H21	1.095841
C3	H22	1.093063
C3	C5	1.534702
C3	C4	1.522652
C4	H23	1.090092
C4	C6	1.514072
C5	H24	1.100499
C5	C7	1.526738
C5	C8	1.527223
C6	H28	1.088545
C6	H27	1.092607
C6	H26	1.088782
C7	H30	1.090690
C7	H31	1.089493
C7	H29	1.091940
C8	H32	1.092136
C8	H33	1.093122
C8	H34	1.089375
C9	C10	1.385602
C9	C11	1.382148
C10	C13	1.375606
C10	H35	1.084362
C11	H36	1.084594
C11	C14	1.379589
C12	C14	1.403954
C12	C13	1.407270
C13	H37	1.082617
C14	H38	1.080212
C15	C16	1.389770
C15	C17	1.388194
C16	C18	1.385201
C16	H40	1.082964
C17	H41	1.083086
C17	C19	1.386484
C18	H42	1.082200
C18	C20	1.387489
C19	H43	1.082076
C19	C20	1.386114
C20	H44	1.081907

Total SCF energy

	Value	Units
Total Energy	-805.18283299516747	Eh
Nuclear Repulsion	1459.80782427227973	Eh
Electronic Energy	-2264.99065726744720	Eh
One Electron Energy	-3971.39858671879620	Eh
Two Electron Energy	1706.40792945134899	Eh
Potential Energy	-1609.72042010238920	Eh
Kinetic Energy	804.53758710722161	Eh
Virial Ratio	2.00080200838132
DLPNO-CCSD(T) CCSD Energy	-808.6448135	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-808.80385749
T1 diagnostic	0.009476531

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-32.839145675	30.068497478	-2.770648198
y	-13.273104341	11.742343574	-1.530760767
z	8.562182272	-8.107111218	0.455071054
μ [Debye]			8.128513277

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-805.182833	Eh
Final Single Point Energy	-808.80385749	Eh
Nuclear Repulsion	1459.80782427	Eh
DLPNO-CCSD(T) CCSD Energy	-808.6448135	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-808.80385749

Report data

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