/CCSD(T)/6PPD_N1 6PPD_N1_C029

Title:	/CCSD(T)/6PPD_N1 6PPD_N1_C029
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/504837
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_C029
N	3.401427	-1.026371	3.095688
N	8.926889	-0.204953	2.499538
C	3.226898	-3.521418	3.057559
C	2.938806	-2.268498	3.867315
C	2.541096	-3.628304	1.689975
C	3.565031	-2.283837	5.245729
C	3.028526	-4.886931	0.977129
C	1.017641	-3.617196	1.796784
C	4.846471	-0.815521	2.924652
C	5.506804	-1.376921	1.845464
C	5.533997	-0.040782	3.845470
C	7.587865	-0.421174	2.620732
C	6.863296	-1.184674	1.690949
C	6.888107	0.152263	3.697522
C	9.767835	-0.741818	1.486941
C	9.941806	-2.116193	1.376100
C	10.444431	0.115597	0.630198
C	10.775822	-2.628369	0.395887
C	11.295312	-0.401956	-0.334478
C	11.456189	-1.773051	-0.458947
H	4.309125	-3.632387	2.948209
H	2.902729	-4.364296	3.673594
H	1.860730	-2.120530	3.955026
H	2.841599	-2.776742	1.061428
H	2.963606	-1.059908	2.175692
H	3.368554	-1.364142	5.799204
H	4.641776	-2.441519	5.196079
H	3.129146	-3.103838	5.813891
H	4.114011	-4.889728	0.865464
H	2.587911	-4.969571	-0.015917
H	2.749121	-5.779788	1.540218
H	0.622043	-2.689265	2.215940
H	0.563391	-3.739637	0.814044
H	0.669674	-4.439136	2.426070
H	4.970580	-1.958974	1.105496
H	5.020985	0.417255	4.683418
H	7.367430	-1.611882	0.836341
H	7.421051	0.757524	4.419757
H	9.333025	0.488373	3.102025
H	9.434884	-2.777637	2.067739
H	10.301681	1.185460	0.719900
H	10.909898	-3.698982	0.312295
H	11.826704	0.269941	-0.995581
H	12.115840	-2.175245	-1.216335
H	3.012684	-0.208874	3.561318

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	1.470328
N1	C4	1.533723
N1	H25	1.019414
N1	H45	1.017956
N2	C12	1.361773
N2	H39	1.004310
N2	C15	1.421537
C3	C5	1.533635
C3	H22	1.093173
C3	H21	1.093383
C3	C4	1.519378
C4	C6	1.514073
C4	H23	1.091712
C5	C8	1.527235
C5	C7	1.526394
C5	H24	1.100241
C6	H28	1.088671
C6	H27	1.089362
C6	H26	1.091227
C7	H31	1.091939
C7	H29	1.091217
C7	H30	1.089546
C8	H34	1.092093
C8	H33	1.089547
C8	H32	1.092358
C9	C10	1.384145
C9	C11	1.385936
C10	H35	1.083455
C10	C13	1.378733
C11	C14	1.375779
C11	H36	1.084037
C12	C14	1.406402
C12	C13	1.404432
C13	H37	1.080284
C14	H38	1.082587
C15	C16	1.389769
C15	C17	1.388147
C16	H40	1.082979
C16	C18	1.385180
C17	C19	1.386528
C17	H41	1.083065
C18	H42	1.082209
C18	C20	1.387519
C19	H43	1.082072
C19	C20	1.386101
C20	H44	1.081913

Total SCF energy

	Value	Units
Total Energy	-805.17932033426814	Eh
Nuclear Repulsion	1490.84362234614946	Eh
Electronic Energy	-2296.02294268041760	Eh
One Electron Energy	-4033.47775076874086	Eh
Two Electron Energy	1737.45480808832326	Eh
Potential Energy	-1609.71849049856792	Eh
Kinetic Energy	804.53917016429966	Eh
Virial Ratio	2.00079567309301
DLPNO-CCSD(T) CCSD Energy	-808.64327366	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-808.80258438
T1 diagnostic	0.009505686

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-27.875904967	24.576541959	-3.299363008
y	-13.817739021	14.338083971	0.520344950
z	3.699472031	-2.312374854	1.387097176
μ [Debye]			9.192947116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-805.17932033	Eh
Final Single Point Energy	-808.80258438	Eh
Nuclear Repulsion	1490.84362235	Eh
DLPNO-CCSD(T) CCSD Energy	-808.64327366	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-808.80258438

Report data

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