ametoctradin_CONF203_gas

Title:	ametoctradin_CONF203_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423627
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H25N5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
ametoctradin_CONF203_gas
N	-0.797568	-1.366238	0.977502
N	0.422225	-1.994441	-0.935256
N	-0.071058	0.021757	2.648453
N	-1.999409	-1.570249	1.536706
N	-1.831241	-2.672490	-0.432417
C	1.871573	2.323678	-0.393511
C	2.105652	1.883200	1.055171
C	0.785746	3.388557	-0.540250
C	2.459895	0.396121	1.205297
C	-0.628561	2.892887	-0.232909
C	1.358361	-0.518501	0.737637
C	-1.144014	1.832052	-1.200123
C	1.413511	-1.266352	-0.469764
C	-2.538813	1.311478	-0.863141
C	0.194959	-0.601169	1.483445
C	2.675069	-1.263760	-1.297344
C	-0.692088	-2.036869	-0.215680
C	-3.641638	2.351319	-1.011383
C	2.603179	-2.113153	-2.554362
C	-2.564406	-2.357667	0.640552
H	1.598637	1.463304	-1.007562
H	2.808137	2.698103	-0.814435
H	2.904630	2.482850	1.498995
H	1.215422	2.097994	1.650621
H	1.020831	4.235136	0.112785
H	0.807862	3.782060	-1.560787
H	2.708507	0.185443	2.252675
H	3.379468	0.185795	0.659509
H	-0.677125	2.495287	0.786963
H	-1.300847	3.754996	-0.243463
H	-0.458261	0.980974	-1.217563
H	-1.142304	2.236867	-2.218524
H	-2.543148	0.918141	0.158149
H	-2.760197	0.459365	-1.510489
H	3.503790	-1.605869	-0.668509
H	2.926467	-0.232931	-1.564614
H	-4.622621	1.913691	-0.825213
H	-3.521195	3.180595	-0.313416
H	-3.655248	2.769772	-2.019614
H	3.549288	-2.056016	-3.092385
H	1.811041	-1.776212	-3.220100
H	2.404561	-3.157282	-2.321149
H	-0.903634	-0.255579	3.142390
H	0.686040	0.396871	3.188296
H	-3.571675	-2.718196	0.785051

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C15	1.351451
N1	N4	1.341175
N1	C17	1.372791
N2	C13	1.315083
N2	C17	1.327133
N3	C15	1.347607
N3	H43	1.007011
N3	H44	1.002666
N4	C20	1.319978
N5	C17	1.322369
N5	C20	1.337126
C6	H21	1.091694
C6	H22	1.092942
C6	C8	1.527914
C6	C7	1.532153
C7	C9	1.536044
C7	H23	1.093127
C7	H24	1.092340
C8	H25	1.094722
C8	H26	1.093997
C8	C10	1.529840
C9	H27	1.096902
C9	C11	1.506193
C9	H28	1.089833
C10	H29	1.095711
C10	H30	1.093303
C10	C12	1.525308
C11	C13	1.421316
C11	C15	1.384402
C12	H31	1.093113
C12	C14	1.526440
C12	H32	1.095910
C13	C16	1.508782
C14	C18	1.522980
C14	H33	1.094425
C14	H34	1.092779
C16	H35	1.095103
C16	C19	1.518793
C16	H36	1.094186
C18	H37	1.090186
C18	H39	1.091704
C18	H38	1.090579
C19	H40	1.089888
C19	H41	1.088218
C19	H42	1.088137
C20	H45	1.079561

Total SCF energy

	Value	Units
Total Energy	-860.50764845	Eh
Nuclear Repulsion	1697.67372237	Eh
Electronic Energy	-2558.18137083	Eh
One Electron Energy	-4537.31800342	Eh
Two Electron Energy	1979.13663259	Eh
Potential Energy	-1717.10272995	Eh
Kinetic Energy	856.59508150	Eh
Virial Ratio	2.00456758
Dispersion correction	-0.024832522	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.98034	-4.76679	1.21355
y	23.46556	-22.22511	1.24044
z	-7.89361	9.33292	1.43932
μ [Debye]			5.73063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.50764845	Eh
Final Single Point Energy	-860.53248098
Nuclear Repulsion	1697.67372237	Eh
Dispersion correction	-0.024832522	Eh

Report data

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