/CCSD(T)/6PPD_N1 6PPD_N1_C082

Title:	/CCSD(T)/6PPD_N1 6PPD_N1_C082
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/504843
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_C082
N	4.307222	-3.878018	1.936353
N	9.188533	-1.159567	2.591877
C	1.954489	-3.841078	2.766953
C	3.407768	-4.106339	3.151633
C	1.512399	-2.374221	2.647484
C	3.618193	-5.524537	3.653561
C	1.604628	-1.638990	3.982286
C	2.233871	-1.591973	1.549401
C	5.583498	-3.164820	2.139884
C	5.997346	-2.280252	1.159404
C	6.365993	-3.386427	3.261883
C	7.999990	-1.802940	2.420540
C	7.191506	-1.603315	1.290942
C	7.557166	-2.710495	3.399224
C	9.750376	-0.198832	1.707781
C	9.094762	1.002999	1.468580
C	10.978305	-0.451029	1.111274
C	9.659898	1.938713	0.617743
C	11.549798	0.498835	0.278564
C	10.888982	1.690355	0.023725
H	1.731683	-4.380878	1.838409
H	1.339831	-4.319198	3.531976
H	3.748033	-3.381223	3.889022
H	0.456636	-2.420312	2.367968
H	4.483117	-4.785783	1.505650
H	4.668789	-5.757852	3.825674
H	3.213672	-6.252215	2.945962
H	3.091297	-5.656634	4.596561
H	1.162932	-0.645912	3.903484
H	2.640635	-1.500240	4.301573
H	1.075438	-2.173753	4.772014
H	2.205043	-2.108859	0.583619
H	1.755318	-0.625990	1.392908
H	3.272964	-1.371130	1.815889
H	5.392041	-2.110453	0.275298
H	6.062314	-4.073881	4.039576
H	7.506427	-0.921624	0.514416
H	8.162297	-2.880071	4.280852
H	9.778457	-1.485046	3.336599
H	8.152248	1.206385	1.961643
H	11.482231	-1.391109	1.299366
H	9.147136	2.873765	0.433540
H	12.510643	0.301602	-0.178357
H	11.333431	2.427743	-0.631459
H	3.775089	-3.339038	1.254248

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	1.019280
N1	C4	1.529069
N1	H25	1.020040
N1	C9	1.476129
N2	H39	1.004270
N2	C12	1.362321
N2	C15	1.421374
C3	C4	1.526552
C3	H21	1.096914
C3	H22	1.091633
C3	C5	1.536680
C4	C6	1.519044
C4	H23	1.088722
C5	C7	1.526685
C5	H24	1.093110
C5	C8	1.529124
C6	H26	1.089867
C6	H28	1.088264
C6	H27	1.092634
C7	H30	1.092935
C7	H29	1.089729
C7	H31	1.090726
C8	H32	1.095781
C8	H34	1.095218
C8	H33	1.089324
C9	C10	1.383861
C9	C11	1.385745
C10	H35	1.084836
C10	C13	1.378972
C11	C14	1.376459
C11	H36	1.081490
C12	C13	1.403385
C12	C14	1.406262
C13	H37	1.080218
C14	H38	1.082685
C15	C17	1.388248
C15	C16	1.389764
C16	C18	1.385230
C16	H40	1.082963
C17	C19	1.386453
C17	H41	1.083084
C18	H42	1.082210
C18	C20	1.387511
C19	H43	1.082082
C19	C20	1.386124
C20	H44	1.081916

Total SCF energy

	Value	Units
Total Energy	-805.17388160988480	Eh
Nuclear Repulsion	1481.70779646598999	Eh
Electronic Energy	-2286.88167807587479	Eh
One Electron Energy	-4015.15993065235170	Eh
Two Electron Energy	1728.27825257647692	Eh
Potential Energy	-1609.70753962913250	Eh
Kinetic Energy	804.53365801924781	Eh
Virial Ratio	2.00079576980311
DLPNO-CCSD(T) CCSD Energy	-808.63817894	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-808.79746763
T1 diagnostic	0.009483749

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-29.761240377	27.125030719	-2.636209658
y	-9.551168013	7.066162911	-2.485005102
z	5.379461164	-5.079832992	0.299628172
μ [Debye]			9.239926512

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-805.17388161	Eh
Final Single Point Energy	-808.79746763	Eh
Nuclear Repulsion	1481.70779647	Eh
DLPNO-CCSD(T) CCSD Energy	-808.63817894	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-808.79746763

Report data

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