/CCSD(T)/6PPD_N2 6PPD_N2_C089

Title:	/CCSD(T)/6PPD_N2 6PPD_N2_C089
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/504857
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_C089
N	3.455801	-2.806869	2.478688
N	8.159987	-4.127176	-0.292511
C	3.642092	-0.495808	3.444842
C	2.792310	-1.513973	2.669034
C	2.816607	0.467616	4.307525
C	2.239429	-0.950950	1.361455
C	2.219621	-0.228167	5.528461
C	3.675999	1.652686	4.738286
C	4.592319	-3.085367	1.799979
C	5.413892	-2.095709	1.222367
C	4.998160	-4.429665	1.666398
C	6.926569	-3.765229	0.436029
C	6.567283	-2.435307	0.550261
C	6.149658	-4.765681	0.993515
C	9.422857	-3.547864	0.223616
C	9.724634	-3.696340	1.563683
C	10.254993	-2.892193	-0.660141
C	10.917839	-3.168937	2.026958
C	11.444997	-2.363791	-0.179926
C	11.774247	-2.504666	1.158292
H	4.347067	-1.029248	4.089405
H	4.239632	0.097383	2.747427
H	1.938263	-1.763912	3.299884
H	1.993467	0.855901	3.697025
H	1.547962	-1.652994	0.896497
H	3.031632	-0.732107	0.644746
H	1.701105	-0.022403	1.550617
H	1.610126	0.464293	6.109501
H	3.011750	-0.601353	6.182444
H	1.581168	-1.072644	5.263969
H	3.105608	2.350073	5.352393
H	4.531437	1.315699	5.329473
H	4.059568	2.202522	3.877204
H	5.152114	-1.053765	1.307908
H	4.391069	-5.213742	2.100797
H	7.188443	-1.653758	0.128596
H	6.431467	-5.809848	0.907584
H	8.069554	-3.861940	-1.273224
H	9.038763	-4.197071	2.235245
H	9.992156	-2.787127	-1.706866
H	11.177221	-3.273559	3.071643
H	12.110108	-1.843172	-0.855185
H	12.702614	-2.092224	1.529851
H	2.952287	-3.603184	2.822779
H	8.236865	-5.144252	-0.289728

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	1.352731
N1	C4	1.465617
N1	H44	1.003017
N2	C15	1.482171
N2	H45	1.019981
N2	C12	1.477530
N2	H38	1.019964
C3	C5	1.534221
C3	H22	1.093306
C3	C4	1.536446
C3	H21	1.094079
C4	H23	1.090797
C4	C6	1.527231
C5	C8	1.525943
C5	H24	1.095917
C5	C7	1.526824
C6	H26	1.090481
C6	H25	1.089577
C6	H27	1.089851
C7	H28	1.090226
C7	H30	1.091201
C7	H29	1.092900
C8	H31	1.090331
C8	H32	1.093086
C8	H33	1.091287
C9	C10	1.409979
C9	C11	1.410563
C10	C13	1.377448
C10	H34	1.077726
C11	C14	1.375364
C11	H35	1.082607
C12	C14	1.383938
C12	C13	1.382327
C13	H36	1.083725
C14	H37	1.084936
C15	C16	1.381627
C15	C17	1.379631
C16	C18	1.384383
C16	H39	1.082657
C17	C19	1.387777
C17	H40	1.084323
C18	C20	1.388982
C18	H41	1.081477
C19	H42	1.081384
C19	C20	1.385308
C20	H43	1.081679

Total SCF energy

	Value	Units
Total Energy	-805.16412013748436	Eh
Nuclear Repulsion	1470.49573514050257	Eh
Electronic Energy	-2275.65985527798694	Eh
One Electron Energy	-3993.19638409821800	Eh
Two Electron Energy	1717.53652882023107	Eh
Potential Energy	-1609.68383642556250	Eh
Kinetic Energy	804.51971628807814	Eh
Virial Ratio	2.00080097956130
DLPNO-CCSD(T) CCSD Energy	-808.62699975	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-808.78596862
T1 diagnostic	0.009608219

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-20.942155685	23.182060173	2.239904488
y	15.958624451	-17.958263103	-1.999638652
z	13.167967050	-15.229290618	-2.061323569
μ [Debye]			9.257443867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-805.16412014	Eh
Final Single Point Energy	-808.78596862	Eh
Nuclear Repulsion	1470.49573514	Eh
DLPNO-CCSD(T) CCSD Energy	-808.62699975	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-808.78596862

Report data

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