/CCSD(T)/6PPD_N1 6PPD_N1_C027

Title:	/CCSD(T)/6PPD_N1 6PPD_N1_C027
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/504836
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_C027
N	4.752971	-4.180057	3.666608
N	8.638002	-0.283574	2.539989
C	2.462514	-3.557218	2.839227
C	3.358843	-3.682418	4.063312
C	2.846997	-2.549634	1.749320
C	2.797277	-4.647137	5.092945
C	1.787643	-2.584737	0.650264
C	3.019440	-1.135388	2.295564
C	5.777505	-3.167931	3.360577
C	6.340554	-3.115664	2.100381
C	6.178547	-2.287653	4.352991
C	7.701360	-1.240692	2.786216
C	7.293380	-2.161743	1.808642
C	7.127151	-1.333385	4.067834
C	9.271352	-0.040831	1.290692
C	8.520730	0.349724	0.188172
C	10.650308	-0.160309	1.185708
C	9.150059	0.599793	-1.020140
C	11.277114	0.113120	-0.020443
C	10.528792	0.485174	-1.126281
H	2.339374	-4.553182	2.396010
H	1.474008	-3.286908	3.221582
H	3.533894	-2.707363	4.514814
H	3.795993	-2.855687	1.297121
H	5.094657	-4.772191	4.422699
H	3.442349	-4.727758	5.970260
H	2.648840	-5.643445	4.670989
H	1.828273	-4.288787	5.434753
H	1.663594	-3.588266	0.240087
H	2.058182	-1.920615	-0.170154
H	0.818639	-2.258481	1.034613
H	3.204452	-0.434622	1.481835
H	2.116099	-0.804617	2.813982
H	3.859747	-1.050682	2.986781
H	6.047040	-3.819872	1.329552
H	5.755459	-2.334889	5.349873
H	7.735838	-2.133766	0.823577
H	7.435957	-0.642671	4.842148
H	8.993557	0.221586	3.331790
H	7.448863	0.470068	0.285738
H	11.228598	-0.468606	2.047988
H	8.563329	0.904198	-1.877021
H	12.353008	0.026216	-0.096393
H	11.018998	0.692172	-2.068284
H	4.653139	-4.794909	2.859605

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	1.532518
N1	H45	1.019443
N1	H25	1.019336
N1	C9	1.472319
N2	C12	1.361617
N2	H39	1.004268
N2	C15	1.421548
C3	H22	1.093804
C3	C4	1.522322
C3	H21	1.097064
C3	C5	1.533281
C4	C6	1.518612
C4	H23	1.088682
C5	C8	1.525848
C5	H24	1.094872
C5	C7	1.526888
C6	H26	1.091925
C6	H28	1.088217
C6	H27	1.092113
C7	H30	1.089649
C7	H31	1.092308
C7	H29	1.091194
C8	H33	1.092791
C8	H34	1.091362
C8	H32	1.089705
C9	C11	1.385861
C9	C10	1.381249
C10	C13	1.379476
C10	H35	1.084544
C11	H36	1.083978
C11	C14	1.375424
C12	C14	1.407428
C12	C13	1.403721
C13	H37	1.080234
C14	H38	1.082594
C15	C17	1.388098
C15	C16	1.389790
C16	H40	1.083005
C16	C18	1.385138
C17	C19	1.386524
C17	H41	1.083048
C18	C20	1.387555
C18	H42	1.082201
C19	C20	1.386105
C19	H43	1.082067
C20	H44	1.081906

Total SCF energy

	Value	Units
Total Energy	-805.17679083903886	Eh
Nuclear Repulsion	1501.97960819979062	Eh
Electronic Energy	-2307.15639903882948	Eh
One Electron Energy	-4055.82040375193446	Eh
Two Electron Energy	1748.66400471310499	Eh
Potential Energy	-1609.71511380812285	Eh
Kinetic Energy	804.53832296908399	Eh
Virial Ratio	2.00079358291796
DLPNO-CCSD(T) CCSD Energy	-808.64122424	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-808.80038672
T1 diagnostic	0.009464531

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-27.915003201	25.883567565	-2.031435635
y	-9.650388864	7.135587877	-2.514800987
z	3.745675003	-1.723900997	2.021774007
μ [Debye]			9.691727744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-805.17679084	Eh
Final Single Point Energy	-808.80038672	Eh
Nuclear Repulsion	1501.9796082	Eh
DLPNO-CCSD(T) CCSD Energy	-808.64122424	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-808.80038672

Report data

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