/CCSD(T)/6PPD_N1 6PPD_N1_C001

Title:	/CCSD(T)/6PPD_N1 6PPD_N1_C001
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/504822
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_C001
N	4.358582	-3.568996	2.535732
N	9.683376	-1.816171	2.275184
C	2.012260	-3.253779	3.253518
C	3.446859	-2.796206	3.479467
C	1.457935	-3.118276	1.828889
C	3.920836	-2.986780	4.904765
C	0.007502	-3.594253	1.803569
C	1.571912	-1.693984	1.289576
C	5.752925	-3.118135	2.453118
C	6.747799	-3.830734	3.099691
C	6.052363	-1.973127	1.736403
C	8.383940	-2.222508	2.324133
C	8.049771	-3.387206	3.037034
C	7.354457	-1.526432	1.667817
C	10.167777	-0.643015	1.636183
C	11.106984	-0.753801	0.619881
C	9.735510	0.611571	2.049594
C	11.613709	0.388893	0.020072
C	10.228285	1.748707	1.430877
C	11.169977	1.640416	0.417676
H	1.910533	-4.291294	3.591322
H	1.389035	-2.661115	3.928139
H	3.572024	-1.755560	3.179891
H	2.013884	-3.789057	1.156583
H	4.342543	-4.550104	2.813216
H	3.846888	-4.032510	5.212624
H	3.285183	-2.404211	5.569219
H	4.946504	-2.648309	5.042153
H	-0.394513	-3.564842	0.791381
H	-0.617491	-2.953496	2.428987
H	-0.086332	-4.616568	2.171937
H	2.605002	-1.351686	1.187052
H	1.114445	-1.619775	0.303697
H	1.057363	-0.990044	1.947215
H	6.517152	-4.731316	3.657943
H	5.276278	-1.424622	1.213779
H	8.826567	-3.944085	3.545377
H	7.585488	-0.642914	1.090780
H	10.374344	-2.460438	2.615873
H	11.437483	-1.734398	0.300063
H	9.026894	0.692621	2.864525
H	12.351384	0.298236	-0.766388
H	9.889945	2.724087	1.755432
H	11.561939	2.530736	-0.055825
H	3.937126	-3.539156	1.607367

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	H25	1.019719
N1	H45	1.019989
N1	C4	1.522852
N1	C9	1.467751
N2	C12	1.362365
N2	H39	1.004284
N2	C15	1.421007
C3	H21	1.095855
C3	C5	1.534668
C3	C4	1.522662
C3	H22	1.093057
C4	C6	1.514083
C4	H23	1.090117
C5	H24	1.100464
C5	C7	1.526745
C5	C8	1.527238
C6	H28	1.088776
C6	H27	1.088550
C6	H26	1.092610
C7	H31	1.090701
C7	H29	1.089498
C7	H30	1.091940
C8	H33	1.089376
C8	H32	1.093140
C8	H34	1.092145
C9	C10	1.384062
C9	C11	1.383614
C10	C13	1.376871
C10	H35	1.084385
C11	H36	1.084574
C11	C14	1.378292
C12	C14	1.405385
C12	C13	1.405851
C13	H37	1.082561
C14	H38	1.080255
C15	C16	1.388255
C15	C17	1.389874
C16	C18	1.386467
C16	H40	1.083090
C17	C19	1.385177
C17	H41	1.082967
C18	H42	1.082082
C18	C20	1.386109
C19	H43	1.082209
C19	C20	1.387475
C20	H44	1.081900

Total SCF energy

	Value	Units
Total Energy	-805.18279034711827	Eh
Nuclear Repulsion	1463.55703808428530	Eh
Electronic Energy	-2268.73982843140357	Eh
One Electron Energy	-3978.88954402400759	Eh
Two Electron Energy	1710.14971559260403	Eh
Potential Energy	-1609.72018803490391	Eh
Kinetic Energy	804.53739768778553	Eh
Virial Ratio	2.00080219099968
DLPNO-CCSD(T) CCSD Energy	-808.64474098	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-808.80378455
T1 diagnostic	0.009466850

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-34.363187586	31.748617092	-2.614570494
y	-7.004634406	5.055899903	-1.948734503
z	3.996554304	-3.226239682	0.770314623
μ [Debye]			8.516703622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-805.18279035	Eh
Final Single Point Energy	-808.80378455	Eh
Nuclear Repulsion	1463.55703808	Eh
DLPNO-CCSD(T) CCSD Energy	-808.64474098	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-808.80378455

Report data

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