/CCSD(T)/6PPD_N2 6PPD_N2_C016

Title:	/CCSD(T)/6PPD_N2 6PPD_N2_C016
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/504849
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_C016
N	5.456495	0.194817	3.214652
N	8.350484	-2.794277	-0.549617
C	3.360123	-0.896773	3.910197
C	4.008089	0.346512	3.290436
C	1.831831	-0.962137	3.845325
C	3.698548	1.619278	4.063680
C	1.316493	-0.964886	2.407650
C	1.337463	-2.197142	4.593573
C	6.126650	-0.549730	2.307998
C	5.480880	-1.209125	1.245926
C	7.531334	-0.669654	2.403960
C	7.581145	-2.019291	0.445300
C	6.209616	-1.933180	0.322932
C	8.250668	-1.394290	1.487442
C	9.153971	-3.923829	-0.024860
C	8.537664	-4.860889	0.781942
C	10.486602	-4.000800	-0.373700
C	9.295738	-5.921621	1.247697
C	11.234970	-5.066772	0.105375
C	10.639366	-6.023471	0.911027
H	3.763512	-1.788646	3.417776
H	3.682959	-0.956890	4.954578
H	3.647340	0.479581	2.267253
H	1.422935	-0.082835	4.352918
H	4.172696	2.483720	3.599466
H	4.048940	1.540734	5.095978
H	2.626025	1.801005	4.094451
H	1.732192	-1.809986	1.850536
H	1.565636	-0.048539	1.870037
H	0.230946	-1.063418	2.385458
H	1.711001	-3.111030	4.124103
H	1.671797	-2.195112	5.632082
H	0.248218	-2.247049	4.593573
H	4.407576	-1.157721	1.140306
H	8.050067	-0.177388	3.216808
H	5.688804	-2.429097	-0.489602
H	9.325889	-1.480037	1.590713
H	8.977668	-2.171604	-1.058913
H	7.494994	-4.758758	1.054962
H	10.946264	-3.249551	-1.006215
H	8.835675	-6.668768	1.879921
H	12.282097	-5.144171	-0.153307
H	11.225109	-6.853277	1.282980
H	5.991142	0.589336	3.968204
H	7.693133	-3.149059	-1.244206

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	C4	1.458299
N1	H44	1.004656
N1	C9	1.351103
N2	H45	1.020017
N2	H38	1.020031
N2	C12	1.477276
N2	C15	1.482177
C3	H22	1.094792
C3	C4	1.532880
C3	H21	1.095737
C3	C5	1.531064
C4	H23	1.093047
C4	C6	1.521070
C5	C8	1.526274
C5	C7	1.527249
C5	H24	1.094540
C6	H26	1.092970
C6	H27	1.088245
C6	H25	1.089757
C7	H28	1.094247
C7	H30	1.090235
C7	H29	1.091234
C8	H32	1.091002
C8	H33	1.090388
C8	H31	1.093217
C9	C11	1.413056
C9	C10	1.407060
C10	H34	1.079713
C10	C13	1.381025
C11	H35	1.082650
C11	C14	1.372058
C12	C14	1.387425
C12	C13	1.379667
C13	H36	1.085076
C14	H37	1.083567
C15	C16	1.381610
C15	C17	1.379681
C16	C18	1.384470
C16	H39	1.082650
C17	H40	1.084315
C17	C19	1.387755
C18	C20	1.388905
C18	H41	1.081478
C19	H42	1.081380
C19	C20	1.385313
C20	H43	1.081676

Total SCF energy

	Value	Units
Total Energy	-805.17104518439191	Eh
Nuclear Repulsion	1468.75746823113377	Eh
Electronic Energy	-2273.92851341552569	Eh
One Electron Energy	-3989.63275259390957	Eh
Two Electron Energy	1715.70423917838389	Eh
Potential Energy	-1609.69689637860893	Eh
Kinetic Energy	804.52585119421690	Eh
Virial Ratio	2.00080195557323
DLPNO-CCSD(T) CCSD Energy	-808.63347498	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-808.79246703
T1 diagnostic	0.009627612

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-26.429425917	29.019912836	2.590486919
y	8.541545800	-9.417355364	-0.875809564
z	11.949205217	-14.048215887	-2.099010670
μ [Debye]			8.762205083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-805.17104518	Eh
Final Single Point Energy	-808.79246703	Eh
Nuclear Repulsion	1468.75746823	Eh
DLPNO-CCSD(T) CCSD Energy	-808.63347498	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-808.79246703

Report data

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